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

ID: ALA4467299

Chembl Id: CHEMBL4467299

PubChem CID: 86344792

Max Phase: Preclinical

Molecular Formula: C20H19N3O

Molecular Weight: 317.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(c1)cc1n2CCN2C(=O)c3ccccc3N(C)C12

Standard InChI:  InChI=1S/C20H19N3O/c1-13-7-8-16-14(11-13)12-18-19-21(2)17-6-4-3-5-15(17)20(24)23(19)10-9-22(16)18/h3-8,11-12,19H,9-10H2,1-2H3

Standard InChI Key:  VGHCABJHZMIVPA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4467299

   6,21-Dimethyl-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: 317.39

Molecular Weight (Monoisotopic): 317.1528

AlogP: 3.55

#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: 3.84

CX LogD: 3.84

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: -0.72

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