ID: ALA5279866

Max Phase: Preclinical

Molecular Formula: C24H18N6O

Molecular Weight: 406.45

Representations

Canonical SMILES:  O=C(N/N=C/c1ccncc1)c1cc2cc(Nc3ccnc4ccccc34)ccc2[nH]1

Standard InChI:  InChI=1S/C24H18N6O/c31-24(30-27-15-16-7-10-25-11-8-16)23-14-17-13-18(5-6-20(17)29-23)28-22-9-12-26-21-4-2-1-3-19(21)22/h1-15,29H,(H,26,28)(H,30,31)/b27-15+

Standard InChI Key:  ABFQRGJZHUTVJW-JFLMPSFJSA-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: 406.45

Molecular Weight (Monoisotopic): 406.1542

AlogP: 4.62

#Rotatable Bonds: 5

Polar Surface Area: 95.06

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.08

CX Basic pKa: 7.31

CX LogP: 3.36

CX LogD: 3.12

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.29

Np Likeness Score: -1.61

References

1. Qin J, Chen X, Liu W, Chen J, Liu W, Xia Y, Li Z, Li M, Wang S, Yuan Q, Qiu Y, Wu Z, Fang M..  (2022)  Discovery of 5-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)-1H-indole-2-carboxamide derivatives as novel anti-cancer agents targeting Nur77.,  244  [PMID:36274272] [10.1016/j.ejmech.2022.114849]

Source

Source(1):

• Scientific Literature