5-amino-N-(4'-(4-aminobutanamido)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-2-chloro-4-fluoro-3-methylbenzamide

ID: ALA3884329

PubChem CID: 134130757

Max Phase: Preclinical

Molecular Formula: C29H34ClFN6O2

Molecular Weight: 553.08

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H34ClFN6O2/c1-18-27(30)22(17-23(33)28(18)31)29(39)35-24-16-20(7-10-25(24)37-14-12-36(2)13-15-37)19-5-8-21(9-6-19)34-26(38)4-3-11-32/h5-10,16-17H,3-4,11-15,32-33H2,1-2H3,(H,34,38)(H,35,39)

Standard InChI Key:  PVXYYWORFYROCX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   19.8807  -12.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2964  -10.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8809   -9.6001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.3403   -5.9176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3433   -4.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  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
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 34 35  1  0
 34 36  2  0
 35 39  1  0
 37 38  1  0
 38 39  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3884329

   ---

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: 553.08

Molecular Weight (Monoisotopic): 552.2416

AlogP: 4.72

#Rotatable Bonds: 8

Polar Surface Area: 116.72

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.99

CX LogP: 3.94

CX LogD: 1.06

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.30

Np Likeness Score: -1.22

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]

2. Chen W, Chen X, Li D, Wang X, Long G, Jiang Z, You Q, Guo X..  (2021)  Discovery of a potent MLL1 and WDR5 protein-protein interaction inhibitor with in vivo antitumor activity.,  223  [PMID:34225179] [10.1016/j.ejmech.2021.113677]

Source

Source(1):

• Scientific Literature