(S)-1-(1-phenylethyl)-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-[1,2,3]triazolo[4,5-c]quinoline

ID: ALA4472294

Chembl Id: CHEMBL4472294

PubChem CID: 154853229

Max Phase: Preclinical

Molecular Formula: C24H18N6

Molecular Weight: 390.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](c1ccccc1)n1nnc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c21

Standard InChI:  InChI=1S/C24H18N6/c1-15(16-5-3-2-4-6-16)30-23-20-12-17(7-8-21(20)26-14-22(23)28-29-30)19-11-18-9-10-25-24(18)27-13-19/h2-15H,1H3,(H,25,27)/t15-/m0/s1

Standard InChI Key:  LCQSLPADLYHOIN-HNNXBMFYSA-N

Alternative Forms

1. Parent:

   

   ALA4472294

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 390.45

Molecular Weight (Monoisotopic): 390.1593

AlogP: 5.13

#Rotatable Bonds: 3

Polar Surface Area: 72.28

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.16

CX LogP: 4.62

CX LogD: 4.62

Aromatic Rings: 6

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: -0.96

References

1. Qiao J, Lin G, Xia A, Xiang Z, Chen P, Zhang G, Li L, Yang S..  (2019)  Discovery of 1,8-disubstituted-[1,2,3]triazolo[4,5-c]quinoline derivatives as a new class of Hippo signaling pathway inhibitors.,  29  (18): [PMID:31400941] [10.1016/j.bmcl.2019.08.001]

Source

Source(1):

• Scientific Literature