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

ID: ALA4472475

Chembl Id: CHEMBL4472475

PubChem CID: 86344604

Max Phase: Preclinical

Molecular Formula: C19H17N3O

Molecular Weight: 303.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1c2ccccc2C(=O)N2CCn3c(cc4ccccc43)C21

Standard InChI:  InChI=1S/C19H17N3O/c1-20-16-9-5-3-7-14(16)19(23)22-11-10-21-15-8-4-2-6-13(15)12-17(21)18(20)22/h2-9,12,18H,10-11H2,1H3

Standard InChI Key:  TVONGJUEQGKOIL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4472475

   21-Methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4,6,8,15,17,19-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: 303.36

Molecular Weight (Monoisotopic): 303.1372

AlogP: 3.25

#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: 3.33

CX LogD: 3.33

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.64

Np Likeness Score: -0.56

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