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

ID: ALA285995

Chembl Id: CHEMBL285995

Max Phase: Preclinical

Molecular Formula: C37H43N9O4S2

Molecular Weight: 741.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1C(=O)[C@H](NC(=O)Nc2cccc(CCOC(=O)NCCCNCCSCc3csc(C=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21

Standard InChI:  InChI=1S/C37H43N9O4S2/c1-46-30-14-6-5-13-29(30)33(26-10-3-2-4-11-26)44-34(35(46)47)45-36(48)43-27-12-7-9-25(21-27)15-19-50-37(49)41-17-8-16-40-18-20-51-23-28-24-52-32(42-28)22-31(38)39/h2-7,9-14,21-22,24,34,40H,8,15-20,23,38-39H2,1H3,(H,41,49)(H2,43,45,48)/t34-/m0/s1

Standard InChI Key:  AYOSCIGSRGQEHC-UMSFTDKQSA-N

Alternative Forms

1. Parent:

   

   ALA285995

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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: 741.94

Molecular Weight (Monoisotopic): 741.2879

AlogP: 4.50

#Rotatable Bonds: 16

Polar Surface Area: 189.09

Molecular Species: BASE

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.29

CX Basic pKa: 9.90

CX LogP: 3.67

CX LogD: 1.24

Aromatic Rings: 4

Heavy Atoms: 52

QED Weighted: 0.09

Np Likeness Score: -0.89

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