ID: ALA2408680

Max Phase: Preclinical

Molecular Formula: C33H55N3O

Molecular Weight: 509.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@H](NCCCn5ccnc5)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C33H55N3O/c1-23(2)8-6-9-24(3)27-10-11-28-31-29(13-15-33(27,28)5)32(4)14-12-26(20-25(32)21-30(31)37)35-16-7-18-36-19-17-34-22-36/h17,19,22-29,31,35H,6-16,18,20-21H2,1-5H3/t24-,25-,26-,27-,28+,29+,31+,32+,33-/m1/s1

Standard InChI Key:  YQGTUXQZXKSQEQ-FMXUJUTNSA-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: 509.82

Molecular Weight (Monoisotopic): 509.4345

AlogP: 7.53

#Rotatable Bonds: 10

Polar Surface Area: 46.92

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 10.70

CX LogP: 6.89

CX LogD: 3.88

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.33

Np Likeness Score: 1.04

References

1. Kim HS, Jadhav JR, Jung SJ, Kwak JH..  (2013)  Synthesis and antimicrobial activity of imidazole and pyridine appended cholestane-based conjugates.,  23  (15): [PMID:23791571] [10.1016/j.bmcl.2013.05.098]

Source

Source(1):

• Scientific Literature