ID: ALA76028

Max Phase: Preclinical

Molecular Formula: C32H42N2O9

Molecular Weight: 598.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(NOCc2ccccc2)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C

Standard InChI:  InChI=1S/C32H42N2O9/c1-18(2)29(39)24(42-23(36)21-12-9-15-33-21)30(34-41-16-20-10-7-6-8-11-20)25(4)17-28(38)26(29,5)32(30,40)31(43-28)22(35)19(3)13-14-27(25,31)37/h6-12,15,18-19,22,24,33-35,37-40H,13-14,16-17H2,1-5H3

Standard InChI Key:  DCSLKZBJPUOIMZ-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: 598.69

Molecular Weight (Monoisotopic): 598.2890

AlogP: 1.54

#Rotatable Bonds: 7

Polar Surface Area: 173.73

Molecular Species: NEUTRAL

HBA: 10

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.33

CX Basic pKa: 3.09

CX LogP: 2.21

CX LogD: 2.21

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.18

Np Likeness Score: 1.64

References

1. Jefferies PR, Blumenkopf TA, Gengo PJ, Cole LC, Casida JE..  (1996)  Ryanodine action at calcium release channels. 1. importance of hydroxyl substituents.,  39  (12): [PMID:8691427] [10.1021/jm950711l]

Source

Source(1):

• Scientific Literature