ID: ALA432161

Max Phase: Preclinical

Molecular Formula: C25H32BNO11

Molecular Weight: 533.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C2(OB(O)OC2(C)C)C41C

Standard InChI:  InChI=1S/C25H32BNO11/c1-12-8-9-20(30)18(4)11-21(31)19(5)24(17(2,3)37-26(34)38-24)16(35-15(29)13-7-6-10-27-13)22(18,32)25(19,33)23(20,36-21)14(12)28/h6-7,10,14,16,27-28,30-34H,1,8-9,11H2,2-5H3

Standard InChI Key:  CVTVFTVDPWLJOX-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: 533.34

Molecular Weight (Monoisotopic): 533.2068

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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