ID: ALA578144

Max Phase: Preclinical

Molecular Formula: C30H32N2O6

Molecular Weight: 516.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/N)C(=O)C(O)=C3C(C)C)/C(=C/N)C(=O)C(O)=C2C(C)C

Standard InChI:  InChI=1S/C30H32N2O6/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,35-38H,31-32H2,1-6H3/b17-9-,18-10-

Standard InChI Key:  JUABCZKKGBPELI-XFQWXJFMSA-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: 516.59

Molecular Weight (Monoisotopic): 516.2260

AlogP: 5.00

#Rotatable Bonds: 3

Polar Surface Area: 167.10

Molecular Species: NEUTRAL

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.47

CX Basic pKa:

CX LogP: 4.50

CX LogD: 4.23

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: 0.65

References

1. Przybylski P, Pyta K, Stefańska J, Ratajczak-Sitarz M, Katrusiak A, Huczyński A, Brzezinski B..  (2009)  Synthesis, crystal structures and antibacterial activity studies of aza-derivatives of phytoalexin from cotton plant--gossypol.,  44  (11): [PMID:19577825] [10.1016/j.ejmech.2009.05.032]

Source

Source(1):

• Scientific Literature