ID: ALA3143577

Max Phase: Preclinical

Molecular Formula: C29H53N4O9P

Molecular Weight: 632.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[N+](CC)(CC)CCCC[N+](CC)(CC)CCCCC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)([O-])[O-]

Standard InChI:  InChI=1S/C29H53N4O9P/c1-7-32(8-2,9-3)17-14-15-19-33(10-4,11-5)18-13-12-16-27(34)42-24-20-26(41-25(24)22-40-43(37,38)39)31-21-23(6)28(35)30-29(31)36/h21,24-26H,7-20,22H2,1-6H3,(H-2,30,35,36,37,38,39)/t24-,25+,26+/m0/s1

Standard InChI Key:  NPHTVZMGDLIRQS-JIMJEQGWSA-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: 632.74

Molecular Weight (Monoisotopic): 632.3550

AlogP: 1.57

#Rotatable Bonds: 20

Polar Surface Area: 162.81

Molecular Species: ACID

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.23

CX Basic pKa:

CX LogP: -5.88

CX LogD: -1.87

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.10

Np Likeness Score: 0.45

References

1. Chawla RR, Freed JJ, Kappler F, Hampton A..  (1986)  Zwitterionic 3'-O-acyl derivatives of thymidine 5'-phosphate as potential sources of intracellular thymidine 5'-phosphate in cells in culture.,  29  (5): [PMID:3701790] [10.1021/jm00155a033]

Source

Source(1):

• Scientific Literature