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

ID: ALA5079574

Chembl Id: CHEMBL5079574

PubChem CID: 166629258

Max Phase: Preclinical

Molecular Formula: C24H18BrN3O

Molecular Weight: 444.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2N(c2cccc(Br)c2)C2c3[nH]c4ccccc4c3CCN12

Standard InChI:  InChI=1S/C24H18BrN3O/c25-15-6-5-7-16(14-15)28-21-11-4-2-9-19(21)24(29)27-13-12-18-17-8-1-3-10-20(17)26-22(18)23(27)28/h1-11,14,23,26H,12-13H2

Standard InChI Key:  FNOWFXILEUUGOB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5079574

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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: 444.33

Molecular Weight (Monoisotopic): 443.0633

AlogP: 5.78

#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: 5.64

CX LogD: 5.64

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.40

Np Likeness Score: -0.37

References

1. Liang Z, Lei F, Deng J, Zhang H, Wang Y, Li J, Shi T, Yang X, Wang Z..  (2022)  Design, synthesis and bioactivity evaluation of novel evodiamine derivatives with excellent potency against gastric cancer.,  228  [PMID:34774339] [10.1016/j.ejmech.2021.113960]

2. 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