(3-{2-[2-(2,2-Diamino-vinyl)-thiazol-4-ylmethylsulfanyl]-ethylcarbamoyl}-propyl)-carbamic acid 2-[(R)-2-oxo-5-phenyl-3-(3-m-tolyl-ureido)-2,3-dihydro-benzo[e][1,4]diazepin-1-yl]-ethyl ester

ID: ALA282175

Chembl Id: CHEMBL282175

Max Phase: Preclinical

Molecular Formula: C38H43N9O5S2

Molecular Weight: 769.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCOC(=O)NCCCC(=O)NCCSCc3csc(C=C(N)N)n3)C2=O)c1

Standard InChI:  InChI=1S/C38H43N9O5S2/c1-25-9-7-12-27(21-25)44-37(50)46-35-36(49)47(30-14-6-5-13-29(30)34(45-35)26-10-3-2-4-11-26)18-19-52-38(51)42-16-8-15-32(48)41-17-20-53-23-28-24-54-33(43-28)22-31(39)40/h2-7,9-14,21-22,24,35H,8,15-20,23,39-40H2,1H3,(H,41,48)(H,42,51)(H2,44,46,50)/t35-/m0/s1

Standard InChI Key:  ORKTXEXUNGBQLE-DHUJRADRSA-N

Alternative Forms

1. Parent:

   

   ALA282175

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 769.95

Molecular Weight (Monoisotopic): 769.2829

AlogP: 4.56

#Rotatable Bonds: 16

Polar Surface Area: 206.16

Molecular Species: NEUTRAL

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.34

CX Basic pKa: 4.45

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 4

Heavy Atoms: 54

QED Weighted: 0.09

Np Likeness Score: -1.22

References

1. Kawanishi Y, Ishihara S, Tsushima T, Seno K, Miyagoshi M, Hagishita S, Ishikawa M, Shima N, Shimamura M, Ishihara Y.  (1996)  Synthesis and pharmacological evaluation of highly potent dual histamine H2 and gastrin receptor antagonists,  6  (13): [10.1016/S0960-894X(96)00249-1]

Source

Source(1):

• Scientific Literature