ID: ALA4762311

Max Phase: Preclinical

Molecular Formula: C18H19N5O

Molecular Weight: 321.38

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC(=O)Nc1ncnc2c1c(-c1ccccc1)nn2C(C)(C)C

Standard InChI:  InChI=1S/C18H19N5O/c1-5-13(24)21-16-14-15(12-9-7-6-8-10-12)22-23(18(2,3)4)17(14)20-11-19-16/h5-11H,1H2,2-4H3,(H,19,20,21,24)

Standard InChI Key:  MAVSQZRQGSMPPT-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: 321.38

Molecular Weight (Monoisotopic): 321.1590

AlogP: 3.37

#Rotatable Bonds: 3

Polar Surface Area: 72.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.69

CX Basic pKa: 1.27

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -0.94

References

1. Zhang G,Li S,Wang F,Jones AC,Goldberg AFG,Lin B,Virgil S,Stoltz BM,Deshaies RJ,Chou TF.  (2021)  A covalent p97/VCP ATPase inhibitor can overcome resistance to CB-5083 and NMS-873 in colorectal cancer cells.,  213  [PMID:33476933] [10.1016/j.ejmech.2020.113148]

Source

Source(1):

• Scientific Literature