ID: ALA3351149

Max Phase: Preclinical

Molecular Formula: C9H17NO7

Molecular Weight: 251.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCCO)[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C9H17NO7/c11-2-1-10-9(16)8-7(15)6(14)5(13)4(3-12)17-8/h4-8,11-15H,1-3H2,(H,10,16)/t4-,5+,6-,7-,8-/m0/s1

Standard InChI Key:  HGJZPXBVSWPHRZ-BJNUKLAGSA-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: 12.50

CX Basic pKa:

CX LogP: -4.15

CX LogD: -4.15

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.30

Np Likeness Score: 1.21

References

1. Pastor M, Cruciani G, Clementi S..  (1997)  Smart region definition: a new way to improve the predictive ability and interpretability of three-dimensional quantitative structure-activity relationships.,  40  (10): [PMID:9154968] [10.1021/jm9608016]

2. Pastor M, Cruciani G, Watson KA..  (1997)  A strategy for the incorporation of water molecules present in a ligand binding site into a three-dimensional quantitative structure--activity relationship analysis.,  40  (25): [PMID:9406599] [10.1021/jm970273d]

3. So SS, Karplus M..  (1997)  Three-dimensional quantitative structure-activity relationships from molecular similarity matrices and genetic neural networks. 2. Applications.,  40  (26): [PMID:9435905] [10.1021/jm970488n]

Source

Source(1):

• Scientific Literature