2-Chloro-14-methyl-14,14a-dihydro-6H-indolo[2',1':3,4]pyrazino[2,1-b]quinazolin-9(7H)-one

ID: ALA4441228

Chembl Id: CHEMBL4441228

PubChem CID: 86344608

Max Phase: Preclinical

Molecular Formula: C19H16ClN3O

Molecular Weight: 337.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1c2ccccc2C(=O)N2CCn3c(cc4cc(Cl)ccc43)C21

Standard InChI:  InChI=1S/C19H16ClN3O/c1-21-16-5-3-2-4-14(16)19(24)23-9-8-22-15-7-6-13(20)10-12(15)11-17(22)18(21)23/h2-7,10-11,18H,8-9H2,1H3

Standard InChI Key:  ZQNLAPBHSZSONN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4441228

   6-Chloro-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one

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: 337.81

Molecular Weight (Monoisotopic): 337.0982

AlogP: 3.90

#Rotatable Bonds: ┄

Polar Surface Area: 28.48

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.62

Np Likeness Score: -0.90

References

1. Wang L, Fang K, Cheng J, Li Y, Huang Y, Chen S, Dong G, Wu S, Sheng C..  (2020)  Scaffold Hopping of Natural Product Evodiamine: Discovery of a Novel Antitumor Scaffold with Excellent Potency against Colon Cancer.,  63  (2): [PMID:31880942] [10.1021/acs.jmedchem.9b01626]

Source

Source(1):

• Scientific Literature