ID: ALA3960938

Max Phase: Preclinical

Molecular Formula: C32H41N7O6S

Molecular Weight: 651.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1cccc2c(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccc(NC(=O)CCCCNC(=N)N)cc3)C(=O)O)cccc12

Standard InChI:  InChI=1S/C32H41N7O6S/c1-38(2)26-10-5-9-24-23(26)8-6-12-28(24)46(44,45)39-19-7-11-27(39)30(41)37-25(31(42)43)20-21-14-16-22(17-15-21)36-29(40)13-3-4-18-35-32(33)34/h5-6,8-10,12,14-17,25,27H,3-4,7,11,13,18-20H2,1-2H3,(H,36,40)(H,37,41)(H,42,43)(H4,33,34,35)/t25-,27-/m0/s1

Standard InChI Key:  NHTSPCQURYFKRF-BDYUSTAISA-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: 651.79

Molecular Weight (Monoisotopic): 651.2839

AlogP: 2.46

#Rotatable Bonds: 14

Polar Surface Area: 198.02

Molecular Species: ZWITTERION

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.31

CX Basic pKa: 12.05

CX LogP: 0.64

CX LogD: 0.64

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.09

Np Likeness Score: -0.97

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