1-(cyclopentylamino)-3-(6-methyl-3,4-dihydro-1H-carbazol-9(2H)-yl)propan-2-ol

ID: ALA589245

Chembl Id: CHEMBL589245

Cas Number: 1216888-78-6

PubChem CID: 16192983

Max Phase: Preclinical

Molecular Formula: C23H32N2O5

Molecular Weight: 326.48

Molecule Type: Small molecule

Names and Identifiers

Synonyms: SJ000113107 | 1216888-78-6|1-(cyclopentylamino)-3-(6-methyl-3,4-dihydro-1H-carbazol-9(2H)-yl)propan-2-ol oxalate|1-(cyclopentylamino)-3-(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-9-yl)propan-2-ol; oxalic acid|1-(cyclopentylamino)-3-(6-methyl-1,2,3,4-tetrahydro-9H-carbazol-9-yl)propan-2-ol|MLS000727787|CHEMBL589245|HMS2764B09|AKOS026683776|SMR000306484|SJ000113107|F3275-0051|1-(cyclopentylamino)-3-(6-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;oxalic acid

Canonical SMILES:  Cc1ccc2c(c1)c1c(n2CC(O)CNC2CCCC2)CCCC1.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C21H30N2O.C2H2O4/c1-15-10-11-21-19(12-15)18-8-4-5-9-20(18)23(21)14-17(24)13-22-16-6-2-3-7-16;3-1(4)2(5)6/h10-12,16-17,22,24H,2-9,13-14H2,1H3;(H,3,4)(H,5,6)

Standard InChI Key:  STHKERSTWXSVOX-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

Calculated Properties

Molecular Weight: 326.48

Molecular Weight (Monoisotopic): 326.2358

AlogP: 3.72

#Rotatable Bonds: 5

Polar Surface Area: 37.19

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.13

CX LogP: 4.39

CX LogD: 1.77

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.88

Np Likeness Score: -0.73

References

1. Guiguemde WA, Shelat AA, Bouck D, Duffy S, Crowther GJ, Davis PH, Smithson DC, Connelly M, Clark J, Zhu F, Jiménez-Díaz MB, Martinez MS, Wilson EB, Tripathi AK, Gut J, Sharlow ER, Bathurst I, El Mazouni F, Fowble JW, Forquer I, McGinley PL, Castro S, Angulo-Barturen I, Ferrer S, Rosenthal PJ, Derisi JL, Sullivan DJ, Lazo JS, Roos DS, Riscoe MK, Phillips MA, Rathod PK, Van Voorhis WC, Avery VM, Guy RK..  (2010)  Chemical genetics of Plasmodium falciparum.,  465  (7296): [PMID:20485428] [10.1038/nature09099]

2. PubChem BioAssay data set, 

Source

Source(2):

• St Jude Malaria Screening
• PubChem BioAssays