ID: ALA3350524

Max Phase: Preclinical

Molecular Formula: C18H31IN7O14P3

Molecular Weight: 789.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1nc(NCCCCCCNC(=O)CI)n2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C18H31IN7O14P3/c19-7-11(27)21-5-3-1-2-4-6-22-18-25-12-15(20)23-9-24-16(12)26(18)17-14(29)13(28)10(38-17)8-37-42(33,34)40-43(35,36)39-41(30,31)32/h9-10,13-14,17,28-29H,1-8H2,(H,21,27)(H,22,25)(H,33,34)(H,35,36)(H2,20,23,24)(H2,30,31,32)/t10-,13-,14-,17-/m1/s1

Standard InChI Key:  PPOPDFOCXKHEPV-IWCJZZDYSA-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: 789.31

Molecular Weight (Monoisotopic): 789.0187

AlogP: -0.11

#Rotatable Bonds: 17

Polar Surface Area: 320.26

Molecular Species: ACID

HBA: 16

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.90

CX Basic pKa: 4.48

CX LogP: -3.72

CX LogD: -8.88

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.04

Np Likeness Score: 0.56

References

1. Hampton A, Picker D, Nealy KA, Maeda M..  (1982)  Use of adenine nucleotide derivatives to assess the potential of exo-active-site-directed reagents as species- or isozyme-specific enzyme inactivators. 4. Interactions of adenosine 5'-triphosphate derivatives with adenylate kinases from Escherichia coli and rat tissues.,  25  (4): [PMID:6279845] [10.1021/jm00346a010]

2. Hampton A, Patel AD, Chawla RR, Kappler F, Hai TT..  (1982)  Use of adenine nucleotide derivatives to assess the potential of exo-active-site-directed reagents as species- or isozyme-specific enzyme inactivators. 5. Interactions of adenosine 5'-triphosphate derivatives with rat pyruvate kinases, Escherichia coli thymidine kinase, and yeast and rat hexokinases.,  25  (4): [PMID:7040662] [10.1021/jm00346a011]

Source

Source(1):

• Scientific Literature