2-(6-chloro-5-((2R,5R)-4-(4-fluorobenzyl)-2,5-dimethylpiperazine-1-carbonyl)-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide

ID: ALA4168810

PubChem CID: 124518203

Max Phase: Preclinical

Molecular Formula: C27H30ClFN4O3

Molecular Weight: 513.01

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1CN(C(=O)c2cc3c(C(=O)C(=O)N(C)C)cn(C)c3cc2Cl)[C@H](C)CN1Cc1ccc(F)cc1

Standard InChI:  InChI=1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/t16-,17-/m1/s1

Standard InChI Key:  ZMELOYOKMZBMRB-IAGOWNOFSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4168810

   ---

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: 513.01

Molecular Weight (Monoisotopic): 512.1990

AlogP: 3.98

#Rotatable Bonds: 5

Polar Surface Area: 65.86

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.87

CX LogP: 3.90

CX LogD: 3.89

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: -1.30

References

1. Bistrović A, Krstulović L, Harej A, Grbčić P, Sedić M, Koštrun S, Pavelić SK, Bajić M, Raić-Malić S..  (2018)  Design, synthesis and biological evaluation of novel benzimidazole amidines as potent multi-target inhibitors for the treatment of non-small cell lung cancer.,  143  [PMID:29133046] [10.1016/j.ejmech.2017.10.061]

Source

Source(1):

• Scientific Literature