ID: ALA4104069

Max Phase: Preclinical

Molecular Formula: C25H29N6O9P

Molecular Weight: 588.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O)Oc1ccccc1

Standard InChI:  InChI=1S/C25H29N6O9P/c1-15(25(34)36-2)30-41(35,40-16-7-4-3-5-8-16)38-12-18-20(32)21(33)24(39-18)31-14-29-19-22(27-13-28-23(19)31)26-11-17-9-6-10-37-17/h3-10,13-15,18,20-21,24,32-33H,11-12H2,1-2H3,(H,30,35)(H,26,27,28)/t15-,18+,20+,21+,24+,41?/m0/s1

Standard InChI Key:  HZPWCKGTLUCIIB-MFGRAOBJSA-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: 588.51

Molecular Weight (Monoisotopic): 588.1734

AlogP: 2.01

#Rotatable Bonds: 12

Polar Surface Area: 192.32

Molecular Species: NEUTRAL

HBA: 14

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.24

CX Basic pKa: 4.67

CX LogP: 0.75

CX LogD: 0.75

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.14

Np Likeness Score: 0.07

References

1. Osgerby L, Lai YC, Thornton PJ, Amalfitano J, Le Duff CS, Jabeen I, Kadri H, Miccoli A, Tucker JHR, Muqit MMK, Mehellou Y..  (2017)  Kinetin Riboside and Its ProTides Activate the Parkinson's Disease Associated PTEN-Induced Putative Kinase 1 (PINK1) Independent of Mitochondrial Depolarization.,  60  (8): [PMID:28323427] [10.1021/acs.jmedchem.6b01897]

Source

Source(1):

• Scientific Literature