N-(3'-(5-amino-2-chloro-4-fluoro-3-methylbenzamido)-4'-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-4-yl)piperidine-4-carboxamide

ID: ALA3884726

PubChem CID: 134130592

Max Phase: Preclinical

Molecular Formula: C31H36ClFN6O2

Molecular Weight: 579.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)C4CCNCC4)cc3)ccc2N2CCN(C)CC2)c1Cl

Standard InChI:  InChI=1S/C31H36ClFN6O2/c1-19-28(32)24(18-25(34)29(19)33)31(41)37-26-17-22(5-8-27(26)39-15-13-38(2)14-16-39)20-3-6-23(7-4-20)36-30(40)21-9-11-35-12-10-21/h3-8,17-18,21,35H,9-16,34H2,1-2H3,(H,36,40)(H,37,41)

Standard InChI Key:  CZWZZEUKNASAHM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   19.0141  -14.0220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5947  -10.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875  -11.9747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4288  -13.2050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0142  -10.7475    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.4736   -7.0650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8890   -7.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  3  4  2  0
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 24 29  2  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 27 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 35 37  1  0
 35 41  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3884726

   ---

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: 579.12

Molecular Weight (Monoisotopic): 578.2572

AlogP: 4.98

#Rotatable Bonds: 6

Polar Surface Area: 102.73

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.91

CX Basic pKa: 10.17

CX LogP: 4.44

CX LogD: 1.38

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.31

Np Likeness Score: -1.34

References

1. Li DD, Chen WL, Wang ZH, Xie YY, Xu XL, Jiang ZY, Zhang XJ, You QD, Guo XK..  (2016)  High-affinity small molecular blockers of mixed lineage leukemia 1 (MLL1)-WDR5 interaction inhibit MLL1 complex H3K4 methyltransferase activity.,  124  [PMID:27598236] [10.1016/j.ejmech.2016.08.036]

Source

Source(1):

• Scientific Literature