ID: ALA362676

Max Phase: Preclinical

Molecular Formula: C13H25NO7

Molecular Weight: 307.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCCCO)NCC1OC(CO)C(O)C(O)C1O

Standard InChI:  InChI=1S/C13H25NO7/c15-5-3-1-2-4-10(17)14-6-8-11(18)13(20)12(19)9(7-16)21-8/h8-9,11-13,15-16,18-20H,1-7H2,(H,14,17)

Standard InChI Key:  HBCYWVNLHCSNOL-UHFFFAOYSA-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: 307.34

Molecular Weight (Monoisotopic): 307.1631

AlogP: -2.50

#Rotatable Bonds: 8

Polar Surface Area: 139.48

Molecular Species: NEUTRAL

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.60

CX Basic pKa:

CX LogP: -2.89

CX LogD: -2.89

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.27

Np Likeness Score: 0.88

References

1. Hakamata W, Muroi M, Kadokura K, Nishio T, Oku T, Kimura A, Chiba S, Takatsuki A..  (2005)  Aglycon specificity profiling of alpha-glucosidases using synthetic probes.,  15  (5): [PMID:15713413] [10.1016/j.bmcl.2004.12.086]

Source

Source(1):

• Scientific Literature