7-methoxycryptopleurine

ID: ALA2180704

Chembl Id: CHEMBL2180704

PubChem CID: 11848155

Max Phase: Preclinical

Molecular Formula: C25H29NO4

Molecular Weight: 407.51

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 7-Methoxycryptopleurine | 7-Methoxycryptopleurine|CHEMBL2180704|SCHEMBL13222745|2,3,6,7-tetramethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine

Canonical SMILES:  COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)CN1CCCCC1C3

Standard InChI:  InChI=1S/C25H29NO4/c1-27-22-10-17-16-9-15-7-5-6-8-26(15)14-21(16)20-13-25(30-4)24(29-3)12-19(20)18(17)11-23(22)28-2/h10-13,15H,5-9,14H2,1-4H3

Standard InChI Key:  LTUGUGXKMMPGRF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2180704

   7-Methoxycryptopleurine

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: 407.51

Molecular Weight (Monoisotopic): 407.2097

AlogP: 4.94

#Rotatable Bonds: 4

Polar Surface Area: 40.16

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.64

CX LogP: 4.21

CX LogD: 3.77

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.57

Np Likeness Score: 0.37

References

1. Lee YZ, Yang CW, Hsu HY, Qiu YQ, Yeh TK, Chang HY, Chao YS, Lee SJ..  (2012)  Synthesis and biological evaluation of tylophorine-derived dibenzoquinolines as orally active agents: exploration of the role of tylophorine e ring on biological activity.,  55  (23): [PMID:23167614] [10.1021/jm300705j]

Source

Source(1):

• Scientific Literature