ID: ALA5205905

Max Phase: Preclinical

Molecular Formula: C21H23N5O3

Molecular Weight: 393.45

Representations

Canonical SMILES:  COc1cc(/C=C2\N=C(Nc3ccc(N4CCNCC4)cc3)NC2=O)ccc1O

Standard InChI:  InChI=1S/C21H23N5O3/c1-29-19-13-14(2-7-18(19)27)12-17-20(28)25-21(24-17)23-15-3-5-16(6-4-15)26-10-8-22-9-11-26/h2-7,12-13,22,27H,8-11H2,1H3,(H2,23,24,25,28)/b17-12-

Standard InChI Key:  JMMKVTXEDIDGGS-ATVHPVEESA-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: 393.45

Molecular Weight (Monoisotopic): 393.1801

AlogP: 1.75

#Rotatable Bonds: 4

Polar Surface Area: 98.22

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.55

CX Basic pKa: 8.81

CX LogP: 1.66

CX LogD: 0.53

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.59

Np Likeness Score: -0.52

References

1. Tahtouh T, Durieu E, Villiers B, Bruyère C, Nguyen TL, Fant X, Ahn KH, Khurana L, Deau E, Lindberg MF, Sévère E, Miege F, Roche D, Limanton E, L'Helgoual'ch JM, Burgy G, Guiheneuf S, Herault Y, Kendall DA, Carreaux F, Bazureau JP, Meijer L..  (2022)  Structure-Activity Relationship in the Leucettine Family of Kinase Inhibitors.,  65  (2.0): [PMID:34928152] [10.1021/acs.jmedchem.1c01141]

Source

Source(1):

• Scientific Literature