ID: ALA2425551

Max Phase: Preclinical

Molecular Formula: C37H41NO11S

Molecular Weight: 707.80

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(NS(C)(=O)=O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2

Standard InChI:  InChI=1S/C37H41NO11S/c1-21(2)35-17-23(4)37-27(32(35)47-36(48-35,49-37)19-24-10-8-7-9-11-24)15-25(18-34(41)30(37)14-22(3)31(34)39)20-45-33(40)46-26-12-13-28(29(16-26)44-5)38-50(6,42)43/h7-16,23,27,30,32,38,41H,1,17-20H2,2-6H3/t23-,27+,30-,32-,34-,35-,36-,37-/m1/s1

Standard InChI Key:  FTPRWOQWHYHBOA-HEMDJKHQSA-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: 707.80

Molecular Weight (Monoisotopic): 707.2400

AlogP: 4.84

#Rotatable Bonds: 9

Polar Surface Area: 155.92

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.89

CX Basic pKa:

CX LogP: 4.71

CX LogD: 4.60

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.21

Np Likeness Score: 1.77

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