ID: ALA2303731

Max Phase: Preclinical

Molecular Formula: C15H27NO10S

Molecular Weight: 413.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](CS)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@@H]1O

Standard InChI:  InChI=1S/C15H27NO10S/c1-5(18)16-8-11(21)9(19)7(4-27)25-14(8)26-13-10(20)6(3-17)24-15(23-2)12(13)22/h6-15,17,19-22,27H,3-4H2,1-2H3,(H,16,18)/t6-,7-,8-,9+,10-,11+,12-,13-,14-,15+/m0/s1

Standard InChI Key:  KJOLNSMZEBPAIX-YELBUGOVSA-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: 413.45

Molecular Weight (Monoisotopic): 413.1356

AlogP: -3.66

#Rotatable Bonds: 6

Polar Surface Area: 167.17

Molecular Species: NEUTRAL

HBA: 11

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.91

CX Basic pKa:

CX LogP: -3.25

CX LogD: -3.25

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.22

Np Likeness Score: 1.52

References

1. Chung SJ, Takayama S, Wong CH..  (1998)  Acceptor substrate-based selective inhibition of galactosyltransferases.,  8  (23): [PMID:9873734] [10.1016/s0960-894x(98)00618-0]

Source

Source(1):

• Scientific Literature