ID: ALA3706401

Max Phase: Preclinical

Molecular Formula: C19H33N6O14P3S2

Molecular Weight: 726.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCSc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](CSCC[C@H](N)C(=O)O)OP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C19H33N6O14P3S2/c1-2-3-5-44-17-12-16(21-8-22-17)25(9-23-12)18-14(27)13(26)15(37-18)11(7-43-6-4-10(20)19(28)29)38-42(35,36)39-41(33,34)24-40(30,31)32/h8-11,13-15,18,26-27H,2-7,20H2,1H3,(H,28,29)(H,35,36)(H4,24,30,31,32,33,34)/t10-,11-,13-,14+,15+,18+/m0/s1

Standard InChI Key:  JSGYFHBIHPBINR-REWAFKANSA-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: 726.56

Molecular Weight (Monoisotopic): 726.0709

AlogP: 0.16

#Rotatable Bonds: 18

Polar Surface Area: 319.23

Molecular Species: ZWITTERION

HBA: 16

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.31

CX Basic pKa: 9.50

CX LogP: -2.70

CX LogD: -12.47

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.04

Np Likeness Score: 0.54

References

1. Kappler F, Hampton A..  (1990)  Approaches to isozyme-specific inhibitors. 17. Attachment of a selectivity-inducing substituent to a multisubstrate adduct. Implications for facilitated design of potent, isozyme-selective inhibitors.,  33  (9): [PMID:2391695] [10.1021/jm00171a032]

Source

Source(1):

• Scientific Literature