ID: ALA2036383

Max Phase: Preclinical

Molecular Formula: C23H33NaO7

Molecular Weight: 422.52

Molecule Type: Small molecule

Representations

Synonyms (1): [11C]2',3'-dehydropravastatin
Synonyms from Alternative Forms(1):

Canonical SMILES:  C/C(=C\[11CH3])C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+]

Standard InChI:  InChI=1S/C23H34O7.Na/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28;/h4-6,9,14,16-20,22,24-26H,7-8,10-12H2,1-3H3,(H,27,28);/q;+1/p-1/b13-4+;/t14-,16+,17+,18+,19-,20-,22-;/m0./s1/i1-1;

Standard InChI Key:  CYINOXHCAOSTNA-ZPAOGMCRSA-M

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: 422.52

Molecular Weight (Monoisotopic): 422.2305

AlogP: 2.36

#Rotatable Bonds: 9

Polar Surface Area: 124.29

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.21

CX Basic pKa:

CX LogP: 1.73

CX LogD: -1.29

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.33

Np Likeness Score: 2.54

References

1. Ijuin R, Takashima T, Watanabe Y, Sugiyama Y, Suzuki M..  (2012)  Synthesis of [(11)C]dehydropravastatin, a PET probe potentially useful for studying OATP1B1 and MRP2 transporters in the liver.,  20  (12): [PMID:22607882] [10.1016/j.bmc.2012.04.051]

Source

Source(1):

• Scientific Literature