ID: ALA5171046

Max Phase: Preclinical

Molecular Formula: C18H17ClN4O3

Molecular Weight: 336.35

Representations

Canonical SMILES:  Cl.NCCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccc(O)cc2/1

Standard InChI:  InChI=1S/C18H16N4O3.ClH/c19-7-8-25-22-16-12-9-10(23)5-6-14(12)20-17(16)15-11-3-1-2-4-13(11)21-18(15)24;/h1-6,9,20,23H,7-8,19H2,(H,21,24);1H/b17-15-,22-16+;

Standard InChI Key:  PCPBAMYKVYVDCO-XVQBVDMMSA-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: 336.35

Molecular Weight (Monoisotopic): 336.1222

AlogP: 1.86

#Rotatable Bonds: 3

Polar Surface Area: 108.97

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.99

CX Basic pKa: 8.83

CX LogP: 0.79

CX LogD: -0.39

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.30

Np Likeness Score: 0.33

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