ID: ALA4174077

Max Phase: Preclinical

Molecular Formula: C50H64Br2N6O4

Molecular Weight: 972.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CC[C@]2(C(=O)OCc3cn(Cc4ccc(Br)cc4)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COCc6cn(Cc7ccc(Br)cc7)nn6)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C50H64Br2N6O4/c1-45(2)21-23-50(44(60)62-31-38-29-58(56-54-38)27-34-9-13-36(52)14-10-34)24-22-48(5)39(40(50)25-45)15-16-42-46(3)19-18-43(59)47(4,41(46)17-20-49(42,48)6)32-61-30-37-28-57(55-53-37)26-33-7-11-35(51)12-8-33/h7-15,28-29,40-43,59H,16-27,30-32H2,1-6H3/t40-,41+,42+,43-,46-,47-,48+,49+,50-/m0/s1

Standard InChI Key:  XCKCYIXKXKWBMB-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: 972.91

Molecular Weight (Monoisotopic): 970.3356

AlogP: 10.89

#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: 10.80

CX LogD: 10.80

Aromatic Rings: 4

Heavy Atoms: 62

QED Weighted: 0.12

Np Likeness Score: 1.17

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