TCMDC-139755

ID: ALA534314

Chembl Id: CHEMBL534314

PubChem CID: 44533926

Max Phase: Preclinical

Molecular Formula: C31H37N3O

Molecular Weight: 467.66

Molecule Type: Small molecule

Names and Identifiers

Synonyms: TCMDC-139755 | TCMDC-139765 | TCMDC-139755 | TCMDC-139765 | TCMDC-139765|TCMDC-139755|CHEMBL534314

Canonical SMILES:  CC1=C(C(=O)NC2CCC(CN3CCC(c4c[nH]c5ccccc45)CC3)CC2)Cc2ccccc21

Standard InChI:  InChI=1S/C31H37N3O/c1-21-26-7-3-2-6-24(26)18-28(21)31(35)33-25-12-10-22(11-13-25)20-34-16-14-23(15-17-34)29-19-32-30-9-5-4-8-27(29)30/h2-9,19,22-23,25,32H,10-18,20H2,1H3,(H,33,35)

Standard InChI Key:  YULKUDLSUKDFDO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA534314

   N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-methyl-1H-indene-2-carboxamide

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: 467.66

Molecular Weight (Monoisotopic): 467.2937

AlogP: 6.05

#Rotatable Bonds: 5

Polar Surface Area: 48.13

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.28

CX LogP: 5.66

CX LogD: 2.87

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.48

Np Likeness Score: -0.57

References

1. Gamo FJ, Sanz LM, Vidal J, de Cozar C, Alvarez E, Lavandera JL, Vanderwall DE, Green DV, Kumar V, Hasan S, Brown JR, Peishoff CE, Cardon LR, Garcia-Bustos JF..  (2010)  Thousands of chemical starting points for antimalarial lead identification.,  465  (7296): [PMID:20485427] [10.1038/nature09107]

2. Gamo FJ, Sanz LM, Vidal J, de Cozar C, Alvarez E, Lavandera JL, Vanderwall DE, Green DV, Kumar V, Hasan S, Brown JR, Peishoff CE, Cardon LR, Garcia-Bustos JF..  (2010)  Thousands of chemical starting points for antimalarial lead identification.,  465  (7296): [PMID:20485427] [10.1038/nature09107]

3. St. Jude Leishmania screening dataset.,  [10.6019/CHEMBL3433997]

4. St. Jude Leishmania screening dataset.,  [10.6019/CHEMBL3433997]

Source

Source(2):

• GSK Malaria Screening
• St Jude Leishmania Screening