ID: ALA4545789

Max Phase: Preclinical

Molecular Formula: C56H62N8O8

Molecular Weight: 975.16

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NCCCn1cc(COCc4ccccc4)nn1)C(=O)C(O)=C3C(C)C)/C(=C/NCCCn1cc(COCc3ccccc3)nn1)C(=O)C(O)=C2C(C)C

Standard InChI:  InChI=1S/C56H62N8O8/c1-33(2)45-41-23-35(5)47(53(67)49(41)43(51(65)55(45)69)25-57-19-13-21-63-27-39(59-61-63)31-71-29-37-15-9-7-10-16-37)48-36(6)24-42-46(34(3)4)56(70)52(66)44(50(42)54(48)68)26-58-20-14-22-64-28-40(60-62-64)32-72-30-38-17-11-8-12-18-38/h7-12,15-18,23-28,33-34,57-58,67-70H,13-14,19-22,29-32H2,1-6H3/b43-25-,44-26-

Standard InChI Key:  WYBVNSWCABZHEO-LJDMBYTLSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 975.16

Molecular Weight (Monoisotopic): 974.4691

AlogP: 9.06

#Rotatable Bonds: 21

Polar Surface Area: 219.00

Molecular Species: NEUTRAL

HBA: 16

HBD: 6

#RO5 Violations: 4

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 7.47

CX Basic pKa: 0.17

CX LogP: 8.54

CX LogD: 8.27

Aromatic Rings: 6

Heavy Atoms: 72

QED Weighted: 0.03

Np Likeness Score: -0.16

References

1. Pyta K, Blecha M, Janas A, Klich K, Pecyna P, Gajecka M, Przybylski P..  (2016)  Synthesis, structure and antimicrobial evaluation of a new gossypol triazole conjugates functionalized with aliphatic chains and benzyloxy groups.,  26  (17): [PMID:27469129] [10.1016/j.bmcl.2016.07.033]

Source

Source(1):

• Scientific Literature