ID: ALA241133

Max Phase: Preclinical

Molecular Formula: C9H17NO4

Molecular Weight: 203.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12

Standard InChI:  InChI=1S/C9H17NO4/c11-4-5-1-2-10-3-6(12)8(13)9(14)7(5)10/h5-9,11-14H,1-4H2/t5-,6-,7+,8+,9+/m0/s1

Standard InChI Key:  SFCAIHRLPSMRRE-OFPUPOEVSA-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: 203.24

Molecular Weight (Monoisotopic): 203.1158

AlogP: -2.23

#Rotatable Bonds: 1

Polar Surface Area: 84.16

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.92

CX Basic pKa: 9.32

CX LogP: -2.44

CX LogD: -4.35

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.39

Np Likeness Score: 1.89

References

1. Vyavahare VP, Chakraborty C, Maity B, Chattopadhyay S, Puranik VG, Dhavale DD..  (2007)  Synthesis of 1-deoxy-1-hydroxymethyl- and 1-deoxy-1-epi-hydroxymethyl castanospermine as new potential immunomodulating agents.,  50  (22): [PMID:17918922] [10.1021/jm070660f]

Source

Source(1):

• Scientific Literature