ID: ALA4245528

Max Phase: Preclinical

Molecular Formula: C33H52O8

Molecular Weight: 576.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC[C@H]1CC[C@@H]2/C1=C\[C@]1(C)C(=C(C(C)C)[C@@H]3CCO[C@@H]31)[C@@H](O[C@H]1C[C@@H]3COC(C)(C)O[C@H]3[C@H](O)[C@H]1O)[C@H](O)[C@@H]2C

Standard InChI:  InChI=1S/C33H52O8/c1-16(2)24-21-10-11-38-31(21)33(6)13-22-18(14-37-7)8-9-20(22)17(3)26(34)30(25(24)33)40-23-12-19-15-39-32(4,5)41-29(19)28(36)27(23)35/h13,16-21,23,26-31,34-36H,8-12,14-15H2,1-7H3/b22-13-/t17-,18-,19-,20+,21+,23+,26-,27+,28-,29-,30-,31+,33-/m1/s1

Standard InChI Key:  NNGAMJBCBIIAAY-ZEDIWOBDSA-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: 576.77

Molecular Weight (Monoisotopic): 576.3662

AlogP: 3.62

#Rotatable Bonds: 5

Polar Surface Area: 106.84

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.80

CX Basic pKa:

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 0

Heavy Atoms: 41

QED Weighted: 0.43

Np Likeness Score: 1.90

References

1. Stevers LM, Sijbesma E, Botta M, MacKintosh C, Obsil T, Landrieu I, Cau Y, Wilson AJ, Karawajczyk A, Eickhoff J, Davis J, Hann M, O'Mahony G, Doveston RG, Brunsveld L, Ottmann C..  (2018)  Modulators of 14-3-3 Protein-Protein Interactions.,  61  (9): [PMID:28968506] [10.1021/acs.jmedchem.7b00574]

Source

Source(1):

• Scientific Literature