ID: ALA4168336

Max Phase: Preclinical

Molecular Formula: C27H29FN4O4S

Molecular Weight: 524.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)C1(NC(=O)c2ccc(-c3ccc(CSc4nc5c(c(=O)[nH]4)CCC5)c(F)c3)o2)CCCCC1

Standard InChI:  InChI=1S/C27H29FN4O4S/c1-29-25(35)27(12-3-2-4-13-27)32-24(34)22-11-10-21(36-22)16-8-9-17(19(28)14-16)15-37-26-30-20-7-5-6-18(20)23(33)31-26/h8-11,14H,2-7,12-13,15H2,1H3,(H,29,35)(H,32,34)(H,30,31,33)

Standard InChI Key:  LQPLCSWGMYVKEF-UHFFFAOYSA-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: 524.62

Molecular Weight (Monoisotopic): 524.1894

AlogP: 4.13

#Rotatable Bonds: 7

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: 7.81

CX Basic pKa:

CX LogP: 3.91

CX LogD: 3.78

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -1.63

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