ID: ALA2228184

Max Phase: Preclinical

Molecular Formula: C20H19NO2

Molecular Weight: 305.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1cccc(/C=C2/C=C(Cc3ccccc3)C(=O)O2)c1

Standard InChI:  InChI=1S/C20H19NO2/c1-21(2)18-10-6-9-16(12-18)13-19-14-17(20(22)23-19)11-15-7-4-3-5-8-15/h3-10,12-14H,11H2,1-2H3/b19-13-

Standard InChI Key:  KONDROUPQMZSFW-UYRXBGFRSA-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: 305.38

Molecular Weight (Monoisotopic): 305.1416

AlogP: 3.82

#Rotatable Bonds: 4

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.63

CX LogP: 4.44

CX LogD: 4.44

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.80

Np Likeness Score: 0.28

References

1. Teixeira RR, Barbosa LC, Forlani G, Piló-Veloso D, Walkimar de Mesquita Carneiro J..  (2008)  Synthesis of photosynthesis-inhibiting nostoclide analogues.,  56  (7): [PMID:18338868] [10.1021/jf072964g]

2. Teixeira RR, Pinheiro PF, Barbosa LC, Carneiro JW, Forlani G..  (2010)  QSAR modeling of photosynthesis-inhibiting nostoclide derivatives.,  66  (2): [PMID:19798697] [10.1002/ps.1855]

Source

Source(1):

• Scientific Literature