ID: ALA3981052

Max Phase: Preclinical

Molecular Formula: C31H38N6O6S

Molecular Weight: 622.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)CCCCNC(=N)N)cc2)C(=O)O)c2ccccc12

Standard InChI:  InChI=1S/C31H38N6O6S/c1-20-11-16-27(24-8-3-2-7-23(20)24)44(42,43)37-18-6-9-26(37)29(39)36-25(30(40)41)19-21-12-14-22(15-13-21)35-28(38)10-4-5-17-34-31(32)33/h2-3,7-8,11-16,25-26H,4-6,9-10,17-19H2,1H3,(H,35,38)(H,36,39)(H,40,41)(H4,32,33,34)/t25-,26-/m0/s1

Standard InChI Key:  OSUIXCNIVHYKRR-UIOOFZCWSA-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: 622.75

Molecular Weight (Monoisotopic): 622.2574

AlogP: 2.71

#Rotatable Bonds: 13

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: 3.33

CX Basic pKa: 12.06

CX LogP: 1.05

CX LogD: 1.05

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.10

Np Likeness Score: -0.85

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