ID: ALA4175446

Max Phase: Preclinical

Molecular Formula: C50H66N6O4

Molecular Weight: 815.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CC[C@]2(C(=O)OCc3cn(Cc4ccccc4)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COCc6cn(Cc7ccccc7)nn6)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C50H66N6O4/c1-45(2)23-25-50(44(58)60-33-38-31-56(54-52-38)29-36-15-11-8-12-16-36)26-24-48(5)39(40(50)27-45)17-18-42-46(3)21-20-43(57)47(4,41(46)19-22-49(42,48)6)34-59-32-37-30-55(53-51-37)28-35-13-9-7-10-14-35/h7-17,30-31,40-43,57H,18-29,32-34H2,1-6H3/t40-,41+,42+,43-,46-,47-,48+,49+,50-/m0/s1

Standard InChI Key:  ZYLRUTZBWFXFGB-UKCHDQOYSA-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: 815.12

Molecular Weight (Monoisotopic): 814.5146

AlogP: 9.37

#Rotatable Bonds: 11

Polar Surface Area: 117.18

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.12

CX LogP: 9.26

CX LogD: 9.26

Aromatic Rings: 4

Heavy Atoms: 60

QED Weighted: 0.12

Np Likeness Score: 1.25

References

1. Rodríguez-Hernández D, Barbosa LCA, Demuner AJ, Nain-Perez A, Ferreira SR, Fujiwara RT, de Almeida RM, Heller L, Csuk R..  (2017)  Leishmanicidal and cytotoxic activity of hederagenin-bistriazolyl derivatives.,  140  [PMID:29024910] [10.1016/j.ejmech.2017.09.045]

Source

Source(1):

• Scientific Literature