ID: ALA3813773

Max Phase: Preclinical

Molecular Formula: C31H36NO11P

Molecular Weight: 629.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@@H](COP(=O)(O)O[C@H]1CCCO[C@@H]1COC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O

Standard InChI:  InChI=1S/C31H36NO11P/c32-26(31(34)35)20-41-44(36,37)43-28-14-7-17-38-29(28)21-40-30(33)16-15-23-9-4-5-13-27(23)39-19-22-8-6-12-25(18-22)42-24-10-2-1-3-11-24/h1-6,8-13,18,26,28-29H,7,14-17,19-21,32H2,(H,34,35)(H,36,37)/t26-,28-,29+/m0/s1

Standard InChI Key:  BIGHQMOUQYMHQN-PIZZNKLWSA-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: 629.60

Molecular Weight (Monoisotopic): 629.2026

AlogP: 4.63

#Rotatable Bonds: 16

Polar Surface Area: 173.07

Molecular Species: ZWITTERION

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.49

CX Basic pKa: 9.38

CX LogP: 2.59

CX LogD: -0.43

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.15

Np Likeness Score: 0.22

References

1. Jung S, Inoue A, Nakamura S, Kishi T, Uwamizu A, Sayama M, Ikubo M, Otani Y, Kano K, Makide K, Aoki J, Ohwada T..  (2016)  Conformational Constraint of the Glycerol Moiety of Lysophosphatidylserine Affords Compounds with Receptor Subtype Selectivity.,  59  (8): [PMID:27077565] [10.1021/acs.jmedchem.5b01925]

Source

Source(1):

• Scientific Literature