ID: ALA2368693

Max Phase: Preclinical

Molecular Formula: C32H44N4O20P2

Molecular Weight: 866.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(COCCOCCOCc1ccc2ccccc2c1)NNC[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/C32H44N4O20P2/c37-23-7-8-36(32(44)34-23)30-28(42)26(40)22(53-30)16-52-57(45,46)56-58(47,48)55-31-29(43)27(41)25(39)21(54-31)14-33-35-24(38)17-51-12-10-49-9-11-50-15-18-5-6-19-3-1-2-4-20(19)13-18/h1-8,13,21-22,25-31,33,39-43H,9-12,14-17H2,(H,35,38)(H,45,46)(H,47,48)(H,34,37,44)/t21-,22+,25-,26+,27-,28+,29-,30+,31+/m0/s1

Standard InChI Key:  GCKHATDNCUYAAI-RCPNPHRBSA-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: 866.66

Molecular Weight (Monoisotopic): 866.2024

AlogP: -2.76

#Rotatable Bonds: 21

Polar Surface Area: 345.58

Molecular Species: ACID

HBA: 20

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.70

CX Basic pKa: 3.36

CX LogP: -4.23

CX LogD: -7.88

Aromatic Rings: 3

Heavy Atoms: 58

QED Weighted: 0.03

Np Likeness Score: 0.42

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