ID: ALA4576582

Max Phase: Preclinical

Molecular Formula: C50H66N8O6

Molecular Weight: 875.13

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCc1cn(CCCN/C=C2\C(=O)C(O)=C(C(C)C)c3cc(C)c(-c4c(C)cc5c(c4O)/C(=C/NCCCn4cc(CCCCC)nn4)C(=O)C(O)=C5C(C)C)c(O)c32)nn1

Standard InChI:  InChI=1S/C50H66N8O6/c1-9-11-13-17-33-27-57(55-53-33)21-15-19-51-25-37-43-35(39(29(3)4)49(63)45(37)59)23-31(7)41(47(43)61)42-32(8)24-36-40(30(5)6)50(64)46(60)38(44(36)48(42)62)26-52-20-16-22-58-28-34(54-56-58)18-14-12-10-2/h23-30,51-52,61-64H,9-22H2,1-8H3/b37-25-,38-26-

Standard InChI Key:  SGGFVMAVZVTAMG-MEDPLMNLSA-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: 875.13

Molecular Weight (Monoisotopic): 874.5105

AlogP: 9.09

#Rotatable Bonds: 21

Polar Surface Area: 200.54

Molecular Species: NEUTRAL

HBA: 14

HBD: 6

#RO5 Violations: 4

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 7.47

CX Basic pKa: 0.76

CX LogP: 9.51

CX LogD: 9.24

Aromatic Rings: 4

Heavy Atoms: 64

QED Weighted: 0.03

Np Likeness Score: -0.05

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