ID: ALA4176183

Max Phase: Preclinical

Molecular Formula: C24H26FN5O3S2

Molecular Weight: 515.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)[C@@H](NC(=O)c1csc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)n1)C(C)C

Standard InChI:  InChI=1S/C24H26FN5O3S2/c1-12(2)19(22(33)26-3)29-21(32)18-11-34-23(27-18)13-7-8-14(16(25)9-13)10-35-24-28-17-6-4-5-15(17)20(31)30-24/h7-9,11-12,19H,4-6,10H2,1-3H3,(H,26,33)(H,29,32)(H,28,30,31)/t19-/m0/s1

Standard InChI Key:  JTWIYMAFEITWBP-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: 515.64

Molecular Weight (Monoisotopic): 515.1461

AlogP: 3.31

#Rotatable Bonds: 8

Polar Surface Area: 116.84

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.81

CX Basic pKa:

CX LogP: 3.78

CX LogD: 3.65

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -1.91

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