ID: ALA3972051

Max Phase: Preclinical

Molecular Formula: C25H32N6O6S2

Molecular Weight: 576.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CSCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1

Standard InChI:  InChI=1S/C25H32N6O6S2/c26-25(27)28-13-5-4-8-22(32)29-18-11-9-17(10-12-18)14-20(24(34)35)30-23(33)21-15-38-16-31(21)39(36,37)19-6-2-1-3-7-19/h1-3,6-7,9-12,20-21H,4-5,8,13-16H2,(H,29,32)(H,30,33)(H,34,35)(H4,26,27,28)/t20-,21-/m0/s1

Standard InChI Key:  UYNCOPGHWUTKNM-SFTDATJTSA-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: 576.70

Molecular Weight (Monoisotopic): 576.1825

AlogP: 1.15

#Rotatable Bonds: 13

Polar Surface Area: 194.78

Molecular Species: ZWITTERION

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.12

CX Basic pKa: 12.01

CX LogP: -0.59

CX LogD: -0.59

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.12

Np Likeness Score: -0.99

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