ID: ALA74262

Max Phase: Preclinical

Molecular Formula: C25H31NO9

Molecular Weight: 489.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1C=CC2(O)C3(C)CC4(O)OC2(C1=O)C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C

Standard InChI:  InChI=1S/C25H31NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-10,12-13,17,26,29-33H,11H2,1-5H3

Standard InChI Key:  NFJQNXWZVIDLAB-UHFFFAOYSA-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: 489.52

Molecular Weight (Monoisotopic): 489.1999

AlogP: -0.20

#Rotatable Bonds: 3

Polar Surface Area: 169.54

Molecular Species: NEUTRAL

HBA: 9

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.18

CX Basic pKa:

CX LogP: 0.64

CX LogD: 0.64

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.25

Np Likeness Score: 2.11

References

1. Jefferies PR, Gengo PJ, Watson MJ, Casida JE..  (1996)  Ryanodine action at calcium release channels. 2. relation to substituents of the cyclohexane ring.,  39  (12): [PMID:8691428] [10.1021/jm950712d]

Source

Source(1):

• Scientific Literature