ID: ALA463446

Max Phase: Preclinical

Molecular Formula: C24H28N2O2

Molecular Weight: 376.50

Molecule Type: Small molecule

Representations

Synonyms (1): Limnazine
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cc1ccc2c(c1)/C(=N\N=C1/CC(C)(C)Oc3ccc(C)cc31)CC(C)(C)O2

Standard InChI:  InChI=1S/C24H28N2O2/c1-15-7-9-21-17(11-15)19(13-23(3,4)27-21)25-26-20-14-24(5,6)28-22-10-8-16(2)12-18(20)22/h7-12H,13-14H2,1-6H3/b25-19-,26-20+

Standard InChI Key:  AFTOQEMNUXGPLZ-GAHATOAQSA-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: 376.50

Molecular Weight (Monoisotopic): 376.2151

AlogP: 5.62

#Rotatable Bonds: 1

Polar Surface Area: 43.18

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.11

CX LogD: 5.11

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: 0.18

References

1. Asolkar RN, Kamat VP, Wagner-Döbler I, Laatsch H..  (2002)  Limnazine, the first bacterial azine derivative from Bacillus sp. GW90a.,  65  (11): [PMID:12444695] [10.1021/np020108n]

Source

Source(1):

• Scientific Literature