ID: ALA5281310

Max Phase: Preclinical

Molecular Formula: C28H28N4O3

Molecular Weight: 468.56

Representations

Canonical SMILES:  Cc1ccc(NCC(=O)[C@@H](Cc2ccccc2)NC(=O)Cn2c(=O)c(C)nc3ccccc32)cc1

Standard InChI:  InChI=1S/C28H28N4O3/c1-19-12-14-22(15-13-19)29-17-26(33)24(16-21-8-4-3-5-9-21)31-27(34)18-32-25-11-7-6-10-23(25)30-20(2)28(32)35/h3-15,24,29H,16-18H2,1-2H3,(H,31,34)/t24-/m1/s1

Standard InChI Key:  MZZOROBUBKRXFC-XMMPIXPASA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 468.56

Molecular Weight (Monoisotopic): 468.2161

AlogP: 3.42

#Rotatable Bonds: 9

Polar Surface Area: 93.09

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.64

CX Basic pKa: 3.26

CX LogP: 3.68

CX LogD: 3.68

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.39

Np Likeness Score: -1.19

References

1. Baidya SK, Amin SA, Jha T..  (2021)  Outline of gelatinase inhibitors as anti-cancer agents: A patent mini-review for 2010-present.,  213  [PMID:33279289] [10.1016/j.ejmech.2020.113044]

Source

Source(1):

• Scientific Literature