ID: ALA5268474

Max Phase: Preclinical

Molecular Formula: C29H42F2N6O7

Molecular Weight: 624.69

Representations

Canonical SMILES:  CCC(C)[C@@H](C(=O)N[C@@H](CCNC(=O)c1cc(F)cc(F)c1)C(=O)NO)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](C)N(C)C(C)=O

Standard InChI:  InChI=1S/C29H42F2N6O7/c1-7-16(2)24(36(6)29(43)23-9-8-12-37(23)28(42)17(3)35(5)18(4)38)27(41)33-22(26(40)34-44)10-11-32-25(39)19-13-20(30)15-21(31)14-19/h13-17,22-24,44H,7-12H2,1-6H3,(H,32,39)(H,33,41)(H,34,40)/t16?,17-,22-,23-,24-/m0/s1

Standard InChI Key:  QWWNSOOPPBCNQF-YGWLTCILSA-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: 624.69

Molecular Weight (Monoisotopic): 624.3083

AlogP: 0.81

#Rotatable Bonds: 13

Polar Surface Area: 168.46

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.72

CX Basic pKa:

CX LogP: -0.26

CX LogD: -0.28

Aromatic Rings: 1

Heavy Atoms: 44

QED Weighted: 0.19

Np Likeness Score: -0.42

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