14-(4-chlorophenyl)-7,8,13b,14-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(13H)-one

ID: ALA5273905

Chembl Id: CHEMBL5273905

Max Phase: Preclinical

Molecular Formula: C24H18ClN3O

Molecular Weight: 399.88

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2N(c2ccc(Cl)cc2)C2c3[nH]c4ccccc4c3CCN12

Standard InChI:  InChI=1S/C24H18ClN3O/c25-15-9-11-16(12-10-15)28-21-8-4-2-6-19(21)24(29)27-14-13-18-17-5-1-3-7-20(17)26-22(18)23(27)28/h1-12,23,26H,13-14H2

Standard InChI Key:  KHLYCPIQAWVKHC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5273905

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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

Calculated Properties

Molecular Weight: 399.88

Molecular Weight (Monoisotopic): 399.1138

AlogP: 5.67

#Rotatable Bonds: 1

Polar Surface Area: 39.34

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.48

CX LogD: 5.48

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.45

Np Likeness Score: -0.36

References

1. Hao X, Deng J, Zhang H, Liang Z, Lei F, Wang Y, Yang X, Wang Z..  (2021)  Design, synthesis and bioactivity evaluation of novel N-phenyl-substituted evodiamine derivatives as potent anti-tumor agents.,  55  [PMID:34990980] [10.1016/j.bmc.2021.116595]

Source

Source(1):

• Scientific Literature