ID: ALA4281297

Max Phase: Preclinical

Molecular Formula: C36H60N2O3

Molecular Weight: 568.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)NCCN(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C

Standard InChI:  InChI=1S/C36H60N2O3/c1-23-13-18-36(31(40)37-21-22-38(9)10)20-19-34(7)26(30(36)24(23)2)11-12-28-33(6)16-15-29(41-25(3)39)32(4,5)27(33)14-17-35(28,34)8/h11,23-24,27-30H,12-22H2,1-10H3,(H,37,40)/t23-,24+,27+,28-,29+,30+,33+,34-,35-,36+/m1/s1

Standard InChI Key:  VSVBVADAHUIWOK-PNOHBZKLSA-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: 568.89

Molecular Weight (Monoisotopic): 568.4604

AlogP: 7.25

#Rotatable Bonds: 5

Polar Surface Area: 58.64

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.51

CX LogP: 6.46

CX LogD: 5.32

Aromatic Rings: 0

Heavy Atoms: 41

QED Weighted: 0.28

Np Likeness Score: 2.20

References

1. Huang RZ, Hua SX, Liao ZX, Huang XC, Wang HS..  (2017)  Side chain-functionalized aniline-derived ursolic acid derivatives as multidrug resistance reversers that block the nuclear factor-kappa B (NF-κB) pathway and cell proliferation.,  8  (7): [PMID:30108853] [10.1039/C7MD00105C]

Source

Source(1):

• Scientific Literature