ID: ALA4164905

Max Phase: Preclinical

Molecular Formula: C25H25FN4O4S

Molecular Weight: 496.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C1CC1

Standard InChI:  InChI=1S/C25H25FN4O4S/c1-27-24(33)21(13-5-6-13)29-23(32)20-10-9-19(34-20)14-7-8-15(17(26)11-14)12-35-25-28-18-4-2-3-16(18)22(31)30-25/h7-11,13,21H,2-6,12H2,1H3,(H,27,33)(H,29,32)(H,28,30,31)/t21-/m0/s1

Standard InChI Key:  NVQQPOVAPJFBOD-NRFANRHFSA-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: 496.56

Molecular Weight (Monoisotopic): 496.1581

AlogP: 3.20

#Rotatable Bonds: 8

Polar Surface Area: 117.09

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.81

CX Basic pKa:

CX LogP: 2.87

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.33

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