9-Methoxy-1,5-dimethyl-6H-pyrido[4,3-b]carbazole

ID: ALA357631

Chembl Id: CHEMBL357631

Cas Number: 16101-08-9

PubChem CID: 85284

Max Phase: Preclinical

Molecular Formula: C18H16N2O

Molecular Weight: 276.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2[nH]c3c(C)c4ccnc(C)c4cc3c2c1

Standard InChI:  InChI=1S/C18H16N2O/c1-10-13-6-7-19-11(2)14(13)9-16-15-8-12(21-3)4-5-17(15)20-18(10)16/h4-9,20H,1-3H3

Standard InChI Key:  ULYVKQSCHAJLQG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA357631

   9-Methoxy-1,5-dimethyl-6H-pyrido[4,3-b]carbazole

Molecule Features

Natural Product: Yes

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: 276.34

Molecular Weight (Monoisotopic): 276.1263

AlogP: 4.49

#Rotatable Bonds: 1

Polar Surface Area: 37.91

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.44

CX LogP: 3.35

CX LogD: 3.31

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.56

Np Likeness Score: 0.12

References

1. Ruckdeschel JC, Modi SP, el-Hamouly W, Portuese E, Archer S..  (1992)  N-methylcarbamate derivatives of ellipticine and olivacine with cytotoxic activity against four human lung cancer cell lines.,  35  (26): [PMID:1479585] [10.1021/jm00104a011]

Source

Source(1):

• Scientific Literature