1N-(2-{2-[3-(2-hydroxy-4a,6b-dimethylperhydrocyclopenta[3,4]cyclobuta[a]phenanthren-7-yl)butylcarboxamido]ethylamino}ethyl)-4-(7,11-dihydroxy-9a,11a-dimethylperhydrocyclopenta[a]phenanthren-1-yl)pentanamide

ID: ALA3706387

Chembl Id: CHEMBL3706387

PubChem CID: 122197248

Max Phase: Preclinical

Molecular Formula: C54H91N3O6

Molecular Weight: 878.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](CCC(=O)NCCNCCNC(=O)CC[C@H](C)[C@H]1CCC2[C@@]3(O)C4CCC5C[C@H](O)CC[C@]5(C)C4CCC3[C@@]21C)[C@H]1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3C[C@@H](O)[C@@]21C

Standard InChI:  InChI=1S/C54H91N3O6/c1-32(39-13-14-41-38-11-9-34-29-37(59)22-24-51(34,4)44(38)31-47(60)52(39,41)5)7-19-48(61)56-27-25-55-26-28-57-49(62)20-8-33(2)40-15-17-45-53(40,6)46-18-16-42-43(54(45,46)63)12-10-35-30-36(58)21-23-50(35,42)3/h32-47,55,58-60,63H,7-31H2,1-6H3,(H,56,61)(H,57,62)/t32-,33+,34?,35?,36-,37-,38?,39-,40-,41?,42?,43?,44?,45?,46?,47-,50+,51+,52-,53-,54+/m1/s1

Standard InChI Key:  SMQIOMNMSPTGLO-FZCXJWQBSA-N

Alternative Forms

1. Parent:

   

   ALA3706387

   ---

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

Calculated Properties

Molecular Weight: 878.34

Molecular Weight (Monoisotopic): 877.6908

AlogP: 8.01

#Rotatable Bonds: 14

Polar Surface Area: 151.15

Molecular Species: BASE

HBA: 7

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 9

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 8.82

CX LogP: 6.14

CX LogD: 4.71

Aromatic Rings: ┄

Heavy Atoms: 63

QED Weighted: 0.09

Np Likeness Score: 1.25

References

1. Salunke DB, Hazra BG, Pore VS, Bhat MK, Nahar PB, Deshpande MV..  (2004)  New steroidal dimers with antifungal and antiproliferative activity.,  47  (6): [PMID:14998344] [10.1021/jm030376y]

Source

Source(1):

• Scientific Literature