ID: ALA5091995

Max Phase: Preclinical

Molecular Formula: C28H40O8

Molecular Weight: 504.62

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](OC(=O)C(C)C)[C@]4(OC(=O)C(C)C)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C

Standard InChI:  InChI=1S/C28H40O8/c1-13(2)23(31)35-22-16(6)27(34)18(20-25(7,8)28(20,22)36-24(32)14(3)4)10-17(12-29)11-26(33)19(27)9-15(5)21(26)30/h9-10,13-14,16,18-20,22,29,33-34H,11-12H2,1-8H3/t16-,18+,19-,20-,22-,26-,27-,28-/m1/s1

Standard InChI Key:  FKEFTQXBLWJEKF-GJJKJJLQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 504.62

Molecular Weight (Monoisotopic): 504.2723

AlogP: 2.34

#Rotatable Bonds: 5

Polar Surface Area: 130.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.57

CX Basic pKa:

CX LogP: 2.59

CX LogD: 2.59

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: 2.86

References

1. Ezzanad A, Gómez-Oliva R, Escobar-Montaño F, Díez-Salguero M, Geribaldi-Doldan N, Dominguez-Garcia S, Botubol-Ares JM, Reyes CL, Durán-Patrón R, Nunez-Abades P, Macías-Sánchez AJ, Castro C, Hernández-Galán R..  (2021)  Phorbol Diesters and 12-Deoxy-16-hydroxyphorbol 13,16-Diesters Induce TGFα Release and Adult Mouse Neurogenesis.,  64  (9.0): [PMID:33945688] [10.1021/acs.jmedchem.1c00156]

Source

Source(1):

• Scientific Literature