ID: ALA4161070

Max Phase: Preclinical

Molecular Formula: C24H27N5O4S

Molecular Weight: 481.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)[C@@H](NC(=O)c1coc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)n1)C(C)C

Standard InChI:  InChI=1S/C24H27N5O4S/c1-13(2)19(22(32)25-3)28-21(31)18-11-33-23(26-18)15-9-7-14(8-10-15)12-34-24-27-17-6-4-5-16(17)20(30)29-24/h7-11,13,19H,4-6,12H2,1-3H3,(H,25,32)(H,28,31)(H,27,29,30)/t19-/m0/s1

Standard InChI Key:  MSMJXCULHMOGRF-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: 481.58

Molecular Weight (Monoisotopic): 481.1784

AlogP: 2.71

#Rotatable Bonds: 8

Polar Surface Area: 129.98

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.66

CX Basic pKa: 0.07

CX LogP: 2.92

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: -1.47

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