ID: ALA4172563

Max Phase: Preclinical

Molecular Formula: C26H24F2N4O4S

Molecular Weight: 526.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4ccc(F)cc4c(=O)[nH]3)c(F)c2)o1)C(C)C

Standard InChI:  InChI=1S/C26H24F2N4O4S/c1-13(2)22(25(35)29-3)31-24(34)21-9-8-20(36-21)14-4-5-15(18(28)10-14)12-37-26-30-19-7-6-16(27)11-17(19)23(33)32-26/h4-11,13,22H,12H2,1-3H3,(H,29,35)(H,31,34)(H,30,32,33)/t22-/m0/s1

Standard InChI Key:  SKJWEUWCEOAWSV-QFIPXVFZSA-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: 526.57

Molecular Weight (Monoisotopic): 526.1486

AlogP: 4.25

#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: 8.97

CX Basic pKa: 3.68

CX LogP: 4.11

CX LogD: 4.10

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.23

Np Likeness Score: -1.73

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