SID87335448

ID: ALA1707907

Chembl Id: CHEMBL1707907

PubChem CID: 235857

Max Phase: Preclinical

Molecular Formula: C18H22O3

Molecular Weight: 286.37

Molecule Type: Small molecule

Names and Identifiers

Synonyms: NSC-37642 | MLS002608056|NSC-37642|SMR001526807|5-(4-phenylhexan-3-yl)benzene-1,2,3-triol|NSC37642|cid_235857|CHEMBL1707907|BDBM80741|HMS3078D24|5-(1-ethyl-2-phenyl-butyl)pyrogallol

Canonical SMILES:  CCC(c1ccccc1)C(CC)c1cc(O)c(O)c(O)c1

Standard InChI:  InChI=1S/C18H22O3/c1-3-14(12-8-6-5-7-9-12)15(4-2)13-10-16(19)18(21)17(20)11-13/h5-11,14-15,19-21H,3-4H2,1-2H3

Standard InChI Key:  ISDIKFNVTHSTFC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1707907

   5-(4-Phenylhexan-3-yl)benzene-1,2,3-triol

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

Calculated Properties

Molecular Weight: 286.37

Molecular Weight (Monoisotopic): 286.1569

AlogP: 4.49

#Rotatable Bonds: 5

Polar Surface Area: 60.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.11

CX Basic pKa: ┄

CX LogP: 5.06

CX LogD: 5.05

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.71

Np Likeness Score: 0.53

References

1. PubChem BioAssay data set, 

2. Wang Y, Hess TN, Jones V, Zhou JZ, McNeil MR, Andrew McCammon J..  (2011)  Novel inhibitors of Mycobacterium tuberculosis dTDP-6-deoxy-L-lyxo-4-hexulose reductase (RmlD) identified by virtual screening.,  21  (23): [PMID:22014548] [10.1016/j.bmcl.2011.09.094]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays