ID: ALA2425550

Max Phase: Preclinical

Molecular Formula: C36H39NO9

Molecular Weight: 629.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Oc1ccc(N)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2

Standard InChI:  InChI=1S/C36H39NO9/c1-20(2)34-16-22(4)36-26(31(34)44-35(45-34,46-36)18-23-9-7-6-8-10-23)14-24(17-33(40)29(36)13-21(3)30(33)38)19-42-32(39)43-25-11-12-27(37)28(15-25)41-5/h6-15,22,26,29,31,40H,1,16-19,37H2,2-5H3/t22-,26+,29-,31-,33-,34-,35-,36-/m1/s1

Standard InChI Key:  DTWRWAXRRYWFLI-IHCAOMGNSA-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: 629.71

Molecular Weight (Monoisotopic): 629.2625

AlogP: 5.05

#Rotatable Bonds: 7

Polar Surface Area: 135.77

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.59

CX Basic pKa: 3.47

CX LogP: 5.51

CX LogD: 5.51

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.19

Np Likeness Score: 2.30

References

1. Lim KS, Lee H, Kim SE, Ha TH, Ann J, Son K, Choi S, Sun W, Pearce LV, DeAndrea-Lazarus IA, Blumberg PM, Lee J..  (2013)  The carbonate analogues of 5'-halogenated resiniferatoxin as TRPV1 ligands.,  68  [PMID:23981530] [10.1016/j.ejmech.2013.07.042]

Source

Source(1):

• Scientific Literature