ID: ALA5192599

Max Phase: Preclinical

Molecular Formula: C18H15N3O2

Molecular Weight: 305.34

Representations

Canonical SMILES:  CC(C)N1C(=O)/C(=C2\Nc3ccccc3C2=O)c2cccnc21

Standard InChI:  InChI=1S/C18H15N3O2/c1-10(2)21-17-12(7-5-9-19-17)14(18(21)23)15-16(22)11-6-3-4-8-13(11)20-15/h3-10,20H,1-2H3/b15-14-

Standard InChI Key:  OZBHGIZGYQHQJE-PFONDFGASA-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: 305.34

Molecular Weight (Monoisotopic): 305.1164

AlogP: 2.86

#Rotatable Bonds: 1

Polar Surface Area: 62.30

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.53

CX Basic pKa: 1.83

CX LogP: 2.45

CX LogD: 2.45

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.82

Np Likeness Score: -0.07

References

1. Wang H, Wang Z, Wei C, Wang J, Xu Y, Bai G, Yao Q, Zhang L, Chen Y..  (2021)  Anticancer potential of indirubins in medicinal chemistry: Biological activity, structural modification, and structure-activity relationship.,  223  [PMID:34161865] [10.1016/j.ejmech.2021.113652]

Source

Source(1):

• Scientific Literature