ID: ALA4172804

Max Phase: Preclinical

Molecular Formula: C25H27FN4O5S

Molecular Weight: 514.58

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)C(C)(C)O

Standard InChI:  InChI=1S/C25H27FN4O5S/c1-25(2,34)20(23(33)27-3)29-22(32)19-10-9-18(35-19)13-7-8-14(16(26)11-13)12-36-24-28-17-6-4-5-15(17)21(31)30-24/h7-11,20,34H,4-6,12H2,1-3H3,(H,27,33)(H,29,32)(H,28,30,31)/t20-/m1/s1

Standard InChI Key:  WGPPHZNYJYFKJE-HXUWFJFHSA-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: 514.58

Molecular Weight (Monoisotopic): 514.1686

AlogP: 2.57

#Rotatable Bonds: 8

Polar Surface Area: 137.32

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.81

CX Basic pKa:

CX LogP: 2.10

CX LogD: 1.98

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: -1.36

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