ID: ALA3289437

Max Phase: Preclinical

Molecular Formula: C35H52NO6+

Molecular Weight: 582.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(CC(O)CC(O)/C=C\C=C\C(C)=C\C=C\C(C)C(O)C(C)CCc2ccccc2)[N+](C)(CCO)C(C)(O)C1=O

Standard InChI:  InChI=1S/C35H52NO6/c1-25(14-12-15-26(2)33(40)27(3)19-20-29-16-8-7-9-17-29)13-10-11-18-30(38)23-31(39)24-32-28(4)34(41)35(5,42)36(32,6)21-22-37/h7-18,26-27,30-31,33,37-40,42H,19-24H2,1-6H3/q+1/b13-10+,15-12+,18-11-,25-14+

Standard InChI Key:  GDLRFVXNBXDBFG-KGTPWNFGSA-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: 582.80

Molecular Weight (Monoisotopic): 582.3789

AlogP: 4.37

#Rotatable Bonds: 16

Polar Surface Area: 118.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.38

CX Basic pKa:

CX LogP: 0.10

CX LogD: 0.11

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.15

Np Likeness Score: 2.02

References

1. Okanya PW, Mohr KI, Gerth K, Kessler W, Jansen R, Stadler M, Müller R..  (2014)  Hyafurones, hyapyrrolines, and hyapyrones: polyketides from Hyalangium minutum.,  77  (6): [PMID:24848583] [10.1021/np500145f]

Source

Source(1):

• Scientific Literature