ID: ALA4161339

Max Phase: Preclinical

Molecular Formula: C28H33NO5

Molecular Weight: 463.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C1=C\CC(=O)O[C@@]23C(=O)N[C@@H](Cc4ccccc4)[C@@H]2[C@H](C)[C@@]2(C)O[C@H]2[C@@H]3/C=C/C[C@H](C)C1=O

Standard InChI:  InChI=1S/C28H33NO5/c1-16-9-8-12-20-25-27(4,34-25)18(3)23-21(15-19-10-6-5-7-11-19)29-26(32)28(20,23)33-22(30)14-13-17(2)24(16)31/h5-8,10-13,16,18,20-21,23,25H,9,14-15H2,1-4H3,(H,29,32)/b12-8+,17-13+/t16-,18-,20-,21-,23-,25-,27+,28+/m0/s1

Standard InChI Key:  XNIXILZHFOBLTQ-RDTBASBDSA-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: 463.57

Molecular Weight (Monoisotopic): 463.2359

AlogP: 3.55

#Rotatable Bonds: 2

Polar Surface Area: 85.00

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.04

CX Basic pKa:

CX LogP: 4.01

CX LogD: 4.01

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: 2.63

References

1. Pang X, Zhao JY, Fang XM, Zhang T, Zhang DW, Liu HY, Su J, Cen S, Yu LY..  (2017)  Metabolites from the Plant Endophytic Fungus Aspergillus sp. CPCC 400735 and Their Anti-HIV Activities.,  80  (10): [PMID:29016131] [10.1021/acs.jnatprod.6b00878]

Source

Source(1):

• Scientific Literature