ID: ALA3391766

Max Phase: Preclinical

Molecular Formula: C24H40N2O4

Molecular Weight: 420.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@H](OC(=O)CNC(=O)CN)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O

Standard InChI:  InChI=1S/C24H40N2O4/c1-22-9-6-16(30-21(28)14-26-20(27)13-25)12-15(22)4-5-17-18(22)7-10-23(2)19(17)8-11-24(23,3)29/h15-19,29H,4-14,25H2,1-3H3,(H,26,27)/t15-,16-,17+,18-,19-,22-,23-,24-/m0/s1

Standard InChI Key:  VZOTYNLUINCWNL-ZDICMTKYSA-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: 420.59

Molecular Weight (Monoisotopic): 420.2988

AlogP: 2.77

#Rotatable Bonds: 4

Polar Surface Area: 101.65

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.61

CX Basic pKa: 8.14

CX LogP: 1.90

CX LogD: 1.09

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.61

Np Likeness Score: 1.41

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays