ID: ALA4088268

Max Phase: Preclinical

Molecular Formula: C32H48O4

Molecular Weight: 496.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C=C(\C)C[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)/C=C(C)/C=C/C[C@@H](C)/C=C(\C=C\[C@H]1CC=CC(=O)O1)CC

Standard InChI:  InChI=1S/C32H48O4/c1-9-22(3)19-25(6)31(34)27(8)32(35)26(7)20-23(4)13-11-14-24(5)21-28(10-2)17-18-29-15-12-16-30(33)36-29/h9,11-13,16-18,20-21,24-27,29,31,34H,10,14-15,19H2,1-8H3/b13-11+,18-17+,22-9+,23-20+,28-21-/t24-,25+,26-,27+,29-,31-/m1/s1

Standard InChI Key:  SZXKSXNBIHAJNK-REKJVDMUSA-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: 496.73

Molecular Weight (Monoisotopic): 496.3553

AlogP: 7.47

#Rotatable Bonds: 14

Polar Surface Area: 63.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 8.17

CX LogD: 8.17

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.15

Np Likeness Score: 2.68

References

1. Jackson PA, Widen JC, Harki DA, Brummond KM..  (2017)  Covalent Modifiers: A Chemical Perspective on the Reactivity of α,β-Unsaturated Carbonyls with Thiols via Hetero-Michael Addition Reactions.,  60  (3): [PMID:27996267] [10.1021/acs.jmedchem.6b00788]

Source

Source(1):

• Scientific Literature