ID: ALA2368692

Max Phase: Preclinical

Molecular Formula: C22H38N2O20P2

Molecular Weight: 712.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCOCCOCCOC[C@@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C22H38N2O20P2/c1-36-4-5-37-6-7-38-8-9-39-10-12-15(26)17(28)19(30)21(42-12)43-46(34,35)44-45(32,33)40-11-13-16(27)18(29)20(41-13)24-3-2-14(25)23-22(24)31/h2-3,12-13,15-21,26-30H,4-11H2,1H3,(H,32,33)(H,34,35)(H,23,25,31)/t12-,13+,15-,16+,17-,18+,19-,20+,21+/m0/s1

Standard InChI Key:  ZZYKBIZOXKTSEU-LXDFKTKOSA-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: 712.49

Molecular Weight (Monoisotopic): 712.1493

AlogP: -4.09

#Rotatable Bonds: 19

Polar Surface Area: 313.68

Molecular Species: ACID

HBA: 19

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.73

CX Basic pKa:

CX LogP: -4.49

CX LogD: -9.24

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.05

Np Likeness Score: 0.89

References

1. Takaya K, Nagahori N, Kurogochi M, Furuike T, Miura N, Monde K, Lee YC, Nishimura S..  (2005)  Rational design, synthesis, and characterization of novel inhibitors for human beta1,4-galactosyltransferase.,  48  (19): [PMID:16162007] [10.1021/jm0504297]

Source

Source(1):

• Scientific Literature