ID: ALA510259

Max Phase: Preclinical

Molecular Formula: C17H12N2O2

Molecular Weight: 276.30

Molecule Type: Small molecule

Representations

Synonyms (1): Methyl Quindoline-11-Carboxylate
Synonyms from Alternative Forms(1):

Canonical SMILES:  COC(=O)c1c2ccccc2nc2c1[nH]c1ccccc12

Standard InChI:  InChI=1S/C17H12N2O2/c1-21-17(20)14-10-6-2-4-8-12(10)18-15-11-7-3-5-9-13(11)19-16(14)15/h2-9,19H,1H3

Standard InChI Key:  AAONKCQWDVKDQP-UHFFFAOYSA-N

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

Properties

Molecular Weight: 276.30

Molecular Weight (Monoisotopic): 276.0899

AlogP: 3.66

#Rotatable Bonds: 1

Polar Surface Area: 54.98

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.21

CX Basic pKa: 2.78

CX LogP: 3.64

CX LogD: 3.64

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.54

Np Likeness Score: -0.11

References

1. Yang SW, Abdel-Kader M, Malone S, Werkhoven MC, Wisse JH, Bursuker I, Neddermann K, Fairchild C, Raventos-Suarez C, Menendez AT, Lane K, Kingston DG..  (1999)  Synthesis and biological evaluation of analogues of cryptolepine, an alkaloid isolated from the Suriname rainforest.,  62  (7): [PMID:10425120] [10.1021/np990035g]

Source

Source(1):

• Scientific Literature