3,10-Dihydroxy-7,8,13,13b-tetrahydro-5H-benzo[5',6'][1,3]oxazino[3',2':1,2]pyrido[3,4-b]indol-5-one

ID: ALA3600612

Chembl Id: CHEMBL3600612

PubChem CID: 122184399

Max Phase: Preclinical

Molecular Formula: C18H14N2O4

Molecular Weight: 322.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2cc(O)ccc2OC2c3[nH]c4ccc(O)cc4c3CCN12

Standard InChI:  InChI=1S/C18H14N2O4/c21-9-1-3-14-12(7-9)11-5-6-20-17(23)13-8-10(22)2-4-15(13)24-18(20)16(11)19-14/h1-4,7-8,18-19,21-22H,5-6H2

Standard InChI Key:  JPEUTIZWTJNPMW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3600612

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 322.32

Molecular Weight (Monoisotopic): 322.0954

AlogP: 2.67

#Rotatable Bonds: ┄

Polar Surface Area: 85.79

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.05

CX Basic pKa: ┄

CX LogP: 2.44

CX LogD: 2.43

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.59

Np Likeness Score: 0.40

References

1. Wang S, Fang K, Dong G, Chen S, Liu N, Miao Z, Yao J, Li J, Zhang W, Sheng C..  (2015)  Scaffold Diversity Inspired by the Natural Product Evodiamine: Discovery of Highly Potent and Multitargeting Antitumor Agents.,  58  (16): [PMID:26226379] [10.1021/acs.jmedchem.5b00910]

Source

Source(1):

• Scientific Literature