ID: ALA4171334

Max Phase: Preclinical

Molecular Formula: C23H22F4N4O4S

Molecular Weight: 526.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(C(F)(F)F)cc(=O)[nH]3)c(F)c2)o1)C(C)C

Standard InChI:  InChI=1S/C23H22F4N4O4S/c1-11(2)19(21(34)28-3)31-20(33)16-7-6-15(35-16)12-4-5-13(14(24)8-12)10-36-22-29-17(23(25,26)27)9-18(32)30-22/h4-9,11,19H,10H2,1-3H3,(H,28,34)(H,31,33)(H,29,30,32)/t19-/m0/s1

Standard InChI Key:  BQVYPCYXBYSWHV-IBGZPJMESA-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: 526.51

Molecular Weight (Monoisotopic): 526.1298

AlogP: 3.98

#Rotatable Bonds: 8

Polar Surface Area: 117.09

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.64

CX Basic pKa:

CX LogP: 3.48

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: -1.61

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