ID: ALA3351135

Max Phase: Preclinical

Molecular Formula: C14H19NO6S

Molecular Weight: 329.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)Nc1ccccc1

Standard InChI:  InChI=1S/C14H19NO6S/c16-6-9-11(18)12(19)13(20)14(21-9)22-7-10(17)15-8-4-2-1-3-5-8/h1-5,9,11-14,16,18-20H,6-7H2,(H,15,17)/t9-,11-,12+,13-,14-/m1/s1

Standard InChI Key:  JTMBSMVFQCBNSW-RGCYKPLRSA-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: 329.37

Molecular Weight (Monoisotopic): 329.0933

AlogP: -0.84

#Rotatable Bonds: 5

Polar Surface Area: 119.25

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.45

CX Basic pKa:

CX LogP: -0.98

CX LogD: -0.98

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.48

Np Likeness Score: -0.10

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. Pan D, Liu J, Senese C, Hopfinger AJ, Tseng Y..  (2004)  Characterization of a ligand-receptor binding event using receptor-dependent four-dimensional quantitative structure-activity relationship analysis.,  47  (12): [PMID:15163189] [10.1021/jm030586a]

3. 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]

4. Gohlke H, Klebe G..  (2002)  DrugScore meets CoMFA: adaptation of fields for molecular comparison (AFMoC) or how to tailor knowledge-based pair-potentials to a particular protein.,  45  (19): [PMID:12213058] [10.1021/jm020808p]

5. 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]

6. Uddin R, Saeed M, Ul-Haq Z.  (2013)  Molecular docking- and genetic algorithm-based approaches to produce robust 3D-QSAR models,  [10.1007/s00044-013-0812-0]

Source

Source(1):

• Scientific Literature