ID: ALA3289436

Max Phase: Preclinical

Molecular Formula: C34H49NO6

Molecular Weight: 567.77

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(CCO)C(C)(O)C1=O

Standard InChI:  InChI=1S/C34H49NO6/c1-24(13-11-14-25(2)32(39)26(3)18-19-28-15-7-6-8-16-28)12-9-10-17-29(37)22-30(38)23-31-27(4)33(40)34(5,41)35(31)20-21-36/h6-17,25-26,29-30,32,36-39,41H,18-23H2,1-5H3/b12-9+,14-11+,17-10-,24-13+

Standard InChI Key:  FFUGEMHREAXPTP-AYKAIXJZSA-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: 567.77

Molecular Weight (Monoisotopic): 567.3560

AlogP: 4.23

#Rotatable Bonds: 16

Polar Surface Area: 121.46

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.64

CX Basic pKa:

CX LogP: 4.26

CX LogD: 4.26

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.19

Np Likeness Score: 1.82

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