ID: ALA4539041

Max Phase: Preclinical

Molecular Formula: C54H58N8O8

Molecular Weight: 947.11

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NCCn1cc(COCc4ccccc4)nn1)C(=O)C(O)=C3C(C)C)/C(=C/NCCn1cc(COCc3ccccc3)nn1)C(=O)C(O)=C2C(C)C

Standard InChI:  InChI=1S/C54H58N8O8/c1-31(2)43-39-21-33(5)45(51(65)47(39)41(49(63)53(43)67)23-55-17-19-61-25-37(57-59-61)29-69-27-35-13-9-7-10-14-35)46-34(6)22-40-44(32(3)4)54(68)50(64)42(48(40)52(46)66)24-56-18-20-62-26-38(58-60-62)30-70-28-36-15-11-8-12-16-36/h7-16,21-26,31-32,55-56,65-68H,17-20,27-30H2,1-6H3/b41-23-,42-24-

Standard InChI Key:  NOSBIHQOCZBKLL-GVRDMIKJSA-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: 947.11

Molecular Weight (Monoisotopic): 946.4378

AlogP: 8.28

#Rotatable Bonds: 19

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: 7.46

CX Basic pKa: 0.15

CX LogP: 8.42

CX LogD: 8.14

Aromatic Rings: 6

Heavy Atoms: 70

QED Weighted: 0.03

Np Likeness Score: -0.14

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