ID: ALA5087243

Max Phase: Preclinical

Molecular Formula: C12H16O24P6

Molecular Weight: 730.08

Molecule Type: Unknown

Representations

Canonical SMILES:  O=P(O)(O)Oc1cc(-c2cc(OP(=O)(O)O)c(OP(=O)(O)O)c(OP(=O)(O)O)c2)cc(OP(=O)(O)O)c1OP(=O)(O)O

Standard InChI:  InChI=1S/C12H16O24P6/c13-37(14,15)31-7-1-5(2-8(32-38(16,17)18)11(7)35-41(25,26)27)6-3-9(33-39(19,20)21)12(36-42(28,29)30)10(4-6)34-40(22,23)24/h1-4H,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)

Standard InChI Key:  XJTGIQJLTGTMQT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 730.08

Molecular Weight (Monoisotopic): 729.8457

AlogP: 0.18

#Rotatable Bonds: 13

Polar Surface Area: 400.56

Molecular Species: ACID

HBA: 12

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.10

CX Basic pKa:

CX LogP: -2.12

CX LogD: -14.86

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.12

Np Likeness Score: 0.40

References

1. Whitfield H, Hemmings AM, Mills SJ, Baker K, White G, Rushworth S, Riley AM, Potter BVL, Brearley CA..  (2021)  Allosteric Site on SHIP2 Identified Through Fluorescent Ligand Screening and Crystallography: A Potential New Target for Intervention.,  64  (7.0): [PMID:33724834] [10.1021/acs.jmedchem.0c01944]

Source

Source(1):

• Scientific Literature