ID: ALA4167912

Max Phase: Preclinical

Molecular Formula: C26H29FN4O4

Molecular Weight: 480.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CCc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)C

Standard InChI:  InChI=1S/C26H29FN4O4/c1-14(2)23(26(34)28-3)31-25(33)21-11-10-20(35-21)16-8-7-15(18(27)13-16)9-12-22-29-19-6-4-5-17(19)24(32)30-22/h7-8,10-11,13-14,23H,4-6,9,12H2,1-3H3,(H,28,34)(H,31,33)(H,29,30,32)/t23-/m0/s1

Standard InChI Key:  PVOUPAMSPXMBHC-QHCPKHFHSA-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: 480.54

Molecular Weight (Monoisotopic): 480.2173

AlogP: 2.94

#Rotatable Bonds: 8

Polar Surface Area: 117.09

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.35

CX Basic pKa: 1.57

CX LogP: 2.62

CX LogD: 2.58

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.46

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