ID: ALA1916341

Max Phase: Preclinical

Molecular Formula: C22H42N3O17P3S

Molecular Weight: 745.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCCOP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O

Standard InChI:  InChI=1S/C22H42N3O17P3S/c26-14(8-4-3-7-13-15-12(11-46-13)24-22(30)25-15)23-9-5-1-2-6-10-39-45(37,38)42-19-16(27)17(28)20(40-43(31,32)33)21(18(19)29)41-44(34,35)36/h12-13,15-21,27-29H,1-11H2,(H,23,26)(H,37,38)(H2,24,25,30)(H2,31,32,33)(H2,34,35,36)/t12-,13-,15-,16+,17-,18-,19+,20+,21+/m0/s1

Standard InChI Key:  BQVUUMBKNRDWRD-TUDGDOFTSA-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: 745.57

Molecular Weight (Monoisotopic): 745.1448

AlogP: -1.06

#Rotatable Bonds: 19

Polar Surface Area: 320.20

Molecular Species: ACID

HBA: 13

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.63

CX Basic pKa: 1.96

CX LogP: -2.74

CX LogD: -12.57

Aromatic Rings: 0

Heavy Atoms: 46

QED Weighted: 0.04

Np Likeness Score: 0.43

References

1. Anraku K, Inoue T, Sugimoto K, Kudo K, Okamoto Y, Morii T, Mori Y, Otsuka M..  (2011)  Design and synthesis of biotinylated inositol 1,3,4,5-tetrakisphosphate targeting Grp1 pleckstrin homology domain.,  19  (22): [PMID:21996606] [10.1016/j.bmc.2011.09.035]

Source

Source(1):

• Scientific Literature