ID: ALA5207517

Max Phase: Preclinical

Molecular Formula: C29H30ClN3O3

Molecular Weight: 504.03

Representations

Canonical SMILES:  CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C29H30ClN3O3/c1-21(34)12-16-25(17-13-22-8-4-2-5-9-22)31-28(35)27(20-23-10-6-3-7-11-23)33-29(36)32-26-18-14-24(30)15-19-26/h2-12,14-16,18-19,25,27H,13,17,20H2,1H3,(H,31,35)(H2,32,33,36)/b16-12+/t25-,27+/m1/s1

Standard InChI Key:  OCBMOLNYYBXAOK-ZYARABBUSA-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: 504.03

Molecular Weight (Monoisotopic): 503.1976

AlogP: 5.34

#Rotatable Bonds: 11

Polar Surface Area: 87.30

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.40

CX Basic pKa:

CX LogP: 5.83

CX LogD: 5.83

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -0.36

References

1. Previti S, Ettari R, Calcaterra E, Di Chio C, Ravichandran R, Zimmer C, Hammerschmidt S, Wagner A, Bogacz M, Cosconati S, Schirmeister T, Zappalà M..  (2022)  Development of Urea-Bond-Containing Michael Acceptors as Antitrypanosomal Agents Targeting Rhodesain.,  13  (7.0): [PMID:35859868] [10.1021/acsmedchemlett.2c00084]

Source

Source(1):

• Scientific Literature