ID: ALA4164482

Max Phase: Preclinical

Molecular Formula: C23H26N6O3S2

Molecular Weight: 498.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)[C@@H](NC(=O)c1csc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)nc2)n1)C(C)C

Standard InChI:  InChI=1S/C23H26N6O3S2/c1-12(2)18(21(32)24-3)28-20(31)17-11-33-22(26-17)13-7-8-14(25-9-13)10-34-23-27-16-6-4-5-15(16)19(30)29-23/h7-9,11-12,18H,4-6,10H2,1-3H3,(H,24,32)(H,28,31)(H,27,29,30)/t18-/m0/s1

Standard InChI Key:  BHYDCGDLSPFYIZ-SFHVURJKSA-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: 498.63

Molecular Weight (Monoisotopic): 498.1508

AlogP: 2.57

#Rotatable Bonds: 8

Polar Surface Area: 129.73

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.65

CX Basic pKa: 2.38

CX LogP: 2.29

CX LogD: 2.13

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.32

Np Likeness Score: -1.79

References

1. Fuerst R, Yong Choi J, Knapinska AM, Smith L, Cameron MD, Ruiz C, Fields GB, Roush WR..  (2018)  Development of matrix metalloproteinase-13 inhibitors - A structure-activity/structure-property relationship study.,  26  (18): [PMID:30249495] [10.1016/j.bmc.2018.08.020]

Source

Source(1):

• Scientific Literature