ID: ALA178597

Max Phase: Preclinical

Molecular Formula: C9H17NO7

Molecular Weight: 251.24

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C9H17NO7/c11-2-5-8(15)9(16)7(14)4(17-5)1-10-6(13)3-12/h4-5,7-9,11-12,14-16H,1-3H2,(H,10,13)

Standard InChI Key:  ODCQEGDEPOKATJ-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: 251.24

Molecular Weight (Monoisotopic): 251.1005

AlogP: -4.06

#Rotatable Bonds: 4

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: 12.54

CX Basic pKa:

CX LogP: -4.30

CX LogD: -4.30

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.30

Np Likeness Score: 1.01

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