ID: ALA5193884

Max Phase: Preclinical

Molecular Formula: C22H21ClN4O6

Molecular Weight: 436.42

Representations

Canonical SMILES:  CC(=O)O[C@H](CN)CC(=O)O/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccc(O)cc2/1.Cl

Standard InChI:  InChI=1S/C22H20N4O6.ClH/c1-11(27)31-13(10-23)9-18(29)32-26-20-15-8-12(28)6-7-17(15)24-21(20)19-14-4-2-3-5-16(14)25-22(19)30;/h2-8,13,24,28H,9-10,23H2,1H3,(H,25,30);1H/b21-19-,26-20+;/t13-;/m0./s1

Standard InChI Key:  LWCQZUMQAYRQJW-DHKDBVQWSA-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: 436.42

Molecular Weight (Monoisotopic): 436.1383

AlogP: 1.71

#Rotatable Bonds: 5

Polar Surface Area: 152.34

Molecular Species: BASE

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.03

CX Basic pKa: 9.17

CX LogP: 0.36

CX LogD: -1.06

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.18

Np Likeness Score: 0.65

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