ID: ALA3973646

Max Phase: Preclinical

Molecular Formula: C32H40N6O6S

Molecular Weight: 636.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)NC12CC3CC(C1)CC(C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]4CCCN4S(=O)(=O)c4ccccc4)C(=O)O)cc1)(C3)C2

Standard InChI:  InChI=1S/C32H40N6O6S/c33-30(34)37-32-17-21-13-22(18-32)16-31(15-21,19-32)29(42)35-23-10-8-20(9-11-23)14-25(28(40)41)36-27(39)26-7-4-12-38(26)45(43,44)24-5-2-1-3-6-24/h1-3,5-6,8-11,21-22,25-26H,4,7,12-19H2,(H,35,42)(H,36,39)(H,40,41)(H4,33,34,37)/t21?,22?,25-,26-,31?,32?/m0/s1

Standard InChI Key:  IDYGBJGKFKQOAP-VQTYLSSRSA-N

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

Properties

Molecular Weight: 636.77

Molecular Weight (Monoisotopic): 636.2730

AlogP: 2.41

#Rotatable Bonds: 10

Polar Surface Area: 194.78

Molecular Species: ZWITTERION

HBA: 6

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.18

CX Basic pKa: 12.19

CX LogP: 0.68

CX LogD: 0.68

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.17

Np Likeness Score: -1.09

References

1. Reed NI, Tang YZ, McIntosh J, Wu Y, Molnar KS, Civitavecchia A, Sheppard D, DeGrado WF, Jo H..  (2016)  Exploring N-Arylsulfonyl-l-proline Scaffold as a Platform for Potent and Selective αvβ1 Integrin Inhibitors.,  7  (10): [PMID:27774126] [10.1021/acsmedchemlett.6b00196]

Source

Source(1):

• Scientific Literature