Mrv2304 09232301222D          

 36 39  0  0  1  0            999 V2000
   12.1405   -3.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5460   -2.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7442   -2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1497   -1.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3479   -0.6864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7534   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9608   -0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3663    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1865    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5921    0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7902    1.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957    2.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939    3.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1865    3.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7810    2.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5829    1.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1773    1.3729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1405   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7350   -1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5276   -0.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1221   -1.3729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9147   -1.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1129   -0.3432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9055   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   -0.6864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3018   -1.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8963   -2.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6982   -2.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9055   -3.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3110   -2.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5092   -1.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1313    0.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    0.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 24 33  1  0  0  0  0
 28 33  1  0  0  0  0
 22 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DB18444

> <DATABASE_NAME>
drugbank

> <SMILES>
COCCN(CCCCC1=CC=C2CCCNC2=N1)CC[C@H](NC1=NC=NC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H36N6O3/c1-36-18-17-33(15-5-4-8-21-12-11-20-7-6-14-28-25(20)31-21)16-13-24(27(34)35)32-26-22-9-2-3-10-23(22)29-19-30-26/h2-3,9-12,19,24H,4-8,13-18H2,1H3,(H,28,31)(H,34,35)(H,29,30,32)/t24-/m0/s1

> <INCHI_KEY>
CWOFQJBATWQSHL-DEOSSOPVSA-N

> <FORMULA>
C27H36N6O3

> <MOLECULAR_WEIGHT>
492.624

> <EXACT_MASS>
492.284889043

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.1941437177332404

> <JCHEM_AVERAGE_POLARIZABILITY>
55.79275920206525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-[(2-methoxyethyl)[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(quinazolin-4-yl)amino]butanoic acid

> <JCHEM_LOGP>
0.5232841513776053

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.14911266709458

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.628858278625775

> <JCHEM_PKA_STRONGEST_BASIC>
9.699231794957047

> <JCHEM_POLAR_SURFACE_AREA>
112.5

> <JCHEM_REFRACTIVITY>
143.47250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-[(2-methoxyethyl)[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18444

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Bexotegrast

> <SYNONYMS>
(2S)-4-(2-METHOXYETHYL-(4-(5,6,7,8-TETRAHYDRO-1,8-NAPHTHYRIDIN-2-YL)BUTYL)AMINO)-2-(QUINAZOLIN-4-YLAMINO)BUTANOIC ACID; (S)-4-[(2-Methoxyethyl)[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(quinazolin-4-yl)amino]butanoic acid; Butanoic acid, 4-[(2-methoxyethyl)[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(4-quinazolinylamino)-, (2S)-

$$$$