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

ID: ALA4537640

Chembl Id: CHEMBL4537640

PubChem CID: 86344605

Max Phase: Preclinical

Molecular Formula: C20H18FN3O2

Molecular Weight: 351.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)cc1n2CCN2C(=O)c3cc(F)ccc3N(C)C12

Standard InChI:  InChI=1S/C20H18FN3O2/c1-22-17-5-3-13(21)11-15(17)20(25)24-8-7-23-16-6-4-14(26-2)9-12(16)10-18(23)19(22)24/h3-6,9-11,19H,7-8H2,1-2H3

Standard InChI Key:  RJCATDRZHHIVMG-UHFFFAOYSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA4537640

   ---

2. Parent:

   

   ALA4537640

   17-Fluoro-6-methoxy-21-methyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15(20),16,18-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: 351.38

Molecular Weight (Monoisotopic): 351.1383

AlogP: 3.39

#Rotatable Bonds: 1

Polar Surface Area: 37.71

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -0.83

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