ID: ALA62156

Max Phase: Preclinical

Molecular Formula: C26H34N2O3S

Molecular Weight: 454.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2)CC1

Standard InChI:  InChI=1S/C26H34N2O3S/c1-2-31-22-13-15-26(19-32,16-14-22)25(30)28-23(17-20-9-5-3-6-10-20)24(29)27-18-21-11-7-4-8-12-21/h3-12,22-23,32H,2,13-19H2,1H3,(H,27,29)(H,28,30)/t22-,23-,26+/m0/s1

Standard InChI Key:  CHAYRPTYNSHELC-JCYRPKCISA-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: 454.64

Molecular Weight (Monoisotopic): 454.2290

AlogP: 3.93

#Rotatable Bonds: 10

Polar Surface Area: 67.43

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.06

CX Basic pKa:

CX LogP: 4.29

CX LogD: 4.29

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -0.30

References

1. Fink CA, Carlson JE, Boehm C, McTaggart P, Qiao Y, Doughty J, Ganu V, Melton R, Goldberg R..  (1999)  Design and synthesis of thiol containing inhibitors of matrix metalloproteinases.,  9  (2): [PMID:10021927] [10.1016/s0960-894x(98)00716-1]

Source

Source(1):

• Scientific Literature