2-(4-((4-Amino-2-methylpyrimidin-5-yl)methyl)-3-methylthiophen-2-yl)ethyl 1H-indole-3-carboxylate

ID: ALA4289112

Chembl Id: CHEMBL4289112

PubChem CID: 145989695

Max Phase: Preclinical

Molecular Formula: C22H22N4O2S

Molecular Weight: 406.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ncc(Cc2csc(CCOC(=O)c3c[nH]c4ccccc34)c2C)c(N)n1

Standard InChI:  InChI=1S/C22H22N4O2S/c1-13-16(9-15-10-24-14(2)26-21(15)23)12-29-20(13)7-8-28-22(27)18-11-25-19-6-4-3-5-17(18)19/h3-6,10-12,25H,7-9H2,1-2H3,(H2,23,24,26)

Standard InChI Key:  OWHFMVMFTFWQTM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4289112

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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: 406.51

Molecular Weight (Monoisotopic): 406.1463

AlogP: 4.21

#Rotatable Bonds: 6

Polar Surface Area: 93.89

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.19

CX Basic pKa: 6.18

CX LogP: 5.06

CX LogD: 5.04

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -0.56

References

1. Swier LJYM, Monjas L, Reeßing F, Oudshoorn RC, Aisyah, Primke T, Bakker MM, van Olst E, Ritschel T, Faustino I, Marrink SJ, Hirsch AKH, Slotboom DJ..  (2017)  Insight into the complete substrate-binding pocket of ThiT by chemical and genetic mutations.,  8  (5): [PMID:30108823] [10.1039/C7MD00079K]

Source

Source(1):

• Scientific Literature