ID: ALA4171677

Max Phase: Preclinical

Molecular Formula: C25H29FN6O3S

Molecular Weight: 512.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)[C@@H](NC(=O)c1cnc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)n1C)C(C)C

Standard InChI:  InChI=1S/C25H29FN6O3S/c1-13(2)20(24(35)27-3)30-23(34)19-11-28-21(32(19)4)14-8-9-15(17(26)10-14)12-36-25-29-18-7-5-6-16(18)22(33)31-25/h8-11,13,20H,5-7,12H2,1-4H3,(H,27,35)(H,30,34)(H,29,31,33)/t20-/m0/s1

Standard InChI Key:  ISPQTKAKWATNRL-FQEVSTJZSA-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: 512.61

Molecular Weight (Monoisotopic): 512.2006

AlogP: 2.59

#Rotatable Bonds: 8

Polar Surface Area: 121.77

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.81

CX Basic pKa: 4.22

CX LogP: 2.76

CX LogD: 2.63

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: -1.62

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