ID: ALA4084094

Max Phase: Preclinical

Molecular Formula: C29H34NO10P

Molecular Weight: 587.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccccc1Oc1cccc(COc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c1

Standard InChI:  InChI=1S/C29H34NO10P/c1-21-8-2-4-12-26(21)40-24-11-6-9-22(18-24)19-37-27-13-5-3-10-23(27)14-15-28(31)36-16-7-17-38-41(34,35)39-20-25(30)29(32)33/h2-6,8-13,18,25H,7,14-17,19-20,30H2,1H3,(H,32,33)(H,34,35)/t25-/m0/s1

Standard InChI Key:  BLHLLFXSUUNFAX-VWLOTQADSA-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: 587.56

Molecular Weight (Monoisotopic): 587.1920

AlogP: 4.78

#Rotatable Bonds: 17

Polar Surface Area: 163.84

Molecular Species: ZWITTERION

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.58

CX Basic pKa: 9.38

CX LogP: 2.74

CX LogD: -0.34

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.11

Np Likeness Score: 0.02

References

1. Sayama M, Inoue A, Nakamura S, Jung S, Ikubo M, Otani Y, Uwamizu A, Kishi T, Makide K, Aoki J, Hirokawa T, Ohwada T..  (2017)  Probing the Hydrophobic Binding Pocket of G-Protein-Coupled Lysophosphatidylserine Receptor GPR34/LPS1 by Docking-Aided Structure-Activity Analysis.,  60  (14): [PMID:28715213] [10.1021/acs.jmedchem.7b00693]

Source

Source(1):

• Scientific Literature