ID: ALA541720

Max Phase: Preclinical

Molecular Formula: C30H46O7

Molecular Weight: 518.69

Molecule Type: Small molecule

Representations

Synonyms (1): 4Alpha-Phorbol 13-Decanoate
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCCCCCCCC(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C

Standard InChI:  InChI=1S/C30H46O7/c1-6-7-8-9-10-11-12-13-23(32)37-30-24(27(30,4)5)21-15-20(17-31)16-28(35)22(14-18(2)25(28)33)29(21,36)19(3)26(30)34/h14-15,19,21-22,24,26,31,34-36H,6-13,16-17H2,1-5H3/t19-,21+,22-,24-,26-,28+,29-,30-/m1/s1

Standard InChI Key:  YJFFPVQHOKPCRV-JQRZRIHSSA-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: 518.69

Molecular Weight (Monoisotopic): 518.3244

AlogP: 3.62

#Rotatable Bonds: 10

Polar Surface Area: 124.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.54

CX Basic pKa:

CX LogP: 3.47

CX LogD: 3.47

Aromatic Rings: 0

Heavy Atoms: 37

QED Weighted: 0.20

Np Likeness Score: 2.62

References

1. Klausen TK, Pagani A, Minassi A, Ech-Chahad A, Prenen J, Owsianik G, Hoffmann EK, Pedersen SF, Appendino G, Nilius B..  (2009)  Modulation of the transient receptor potential vanilloid channel TRPV4 by 4alpha-phorbol esters: a structure-activity study.,  52  (9): [PMID:19361196] [10.1021/jm9001007]

Source

Source(1):

• Scientific Literature