ID: ALA5194837

Max Phase: Preclinical

Molecular Formula: C17H13N3O2

Molecular Weight: 291.31

Representations

Canonical SMILES:  CCN1C(=O)/C(=C2\Nc3ccccc3C2=O)c2cccnc21

Standard InChI:  InChI=1S/C17H13N3O2/c1-2-20-16-11(7-5-9-18-16)13(17(20)22)14-15(21)10-6-3-4-8-12(10)19-14/h3-9,19H,2H2,1H3/b14-13-

Standard InChI Key:  BLWQKSOHDCKPNB-YPKPFQOOSA-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: 291.31

Molecular Weight (Monoisotopic): 291.1008

AlogP: 2.47

#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: 10.54

CX Basic pKa: 1.86

CX LogP: 2.03

CX LogD: 2.03

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.82

Np Likeness Score: -0.14

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