ID: ALA4861369

Max Phase: Preclinical

Molecular Formula: C19H19N5O3

Molecular Weight: 365.39

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(Nc2ncc(C(N)=O)c(Nc3ccccc3)n2)cc1OC

Standard InChI:  InChI=1S/C19H19N5O3/c1-26-15-9-8-13(10-16(15)27-2)23-19-21-11-14(17(20)25)18(24-19)22-12-6-4-3-5-7-12/h3-11H,1-2H3,(H2,20,25)(H2,21,22,23,24)

Standard InChI Key:  FWIAHWCHOKAIGH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 365.39

Molecular Weight (Monoisotopic): 365.1488

AlogP: 3.08

#Rotatable Bonds: 7

Polar Surface Area: 111.39

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.04

CX Basic pKa: 3.11

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -1.18

References

1. Nagy MA, Hilgraf R, Mortensen DS, Elsner J, Norris S, Tikhe J, Yoon W, Paisner D, Delgado M, Erdman P, Haelewyn J, Khambatta G, Xu L, Romanow WJ, Condroski K, Bahmanyar S, McCarrick M, Benish B, Blease K, LeBrun L, Moghaddam MF, Apuy J, Canan SS, Bennett BL, Satoh Y..  (2021)  Discovery of the c-Jun N-Terminal Kinase Inhibitor CC-90001.,  64  (24.0): [PMID:34894681] [10.1021/acs.jmedchem.1c01716]

Source

Source(1):

• Scientific Literature