ID: ALA3350531

Max Phase: Preclinical

Molecular Formula: C23H39IN7O15P3

Molecular Weight: 873.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CI)NCCCCC(=O)NCCCCCCNc1ncnc2c1ncn2[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/C23H39IN7O15P3/c24-11-17(33)26-9-6-3-7-16(32)25-8-4-1-2-5-10-27-21-18-22(29-13-28-21)31(14-30-18)23-20(35)19(34)15(44-23)12-43-48(39,40)46-49(41,42)45-47(36,37)38/h13-15,19-20,23,34-35H,1-12H2,(H,25,32)(H,26,33)(H,39,40)(H,41,42)(H,27,28,29)(H2,36,37,38)/t15-,19-,20-,23-/m1/s1

Standard InChI Key:  HTBRDLJBDVCJND-NSOPBCBCSA-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: 873.42

Molecular Weight (Monoisotopic): 873.0762

AlogP: 0.60

#Rotatable Bonds: 22

Polar Surface Area: 323.34

Molecular Species: ACID

HBA: 16

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.90

CX Basic pKa: 4.74

CX LogP: -3.74

CX LogD: -8.87

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.03

Np Likeness Score: 0.57

References

1. 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