US9394303, 57

ID: ALA3924679

Cas Number: 1814891-79-6

PubChem CID: 118423476

Max Phase: Preclinical

Molecular Formula: C27H22ClN3O4

Molecular Weight: 487.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(Oc2ccc(Cn3nc(C)c4c(C(=O)O)cc(-c5ccco5)nc43)cc2)cc(C)c1Cl

Standard InChI:  InChI=1S/C27H22ClN3O4/c1-15-11-20(12-16(2)25(15)28)35-19-8-6-18(7-9-19)14-31-26-24(17(3)30-31)21(27(32)33)13-22(29-26)23-5-4-10-34-23/h4-13H,14H2,1-3H3,(H,32,33)

Standard InChI Key:  LTAWGVCXLNOXJX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    4.5964  -11.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271  -11.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539  -10.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844   -9.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6375    0.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6502   -8.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194   -9.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5926  -10.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7680  -10.9343    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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 18 21  1  0
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 22 23  1  0
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 24 25  1  0
 25 21  2  0
 16 26  1  0
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 26 28  1  0
  9 29  1  0
 29 30  2  0
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  4 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34  2  1  0
 34 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3924679

   Mcl1-IN-3

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: 487.94

Molecular Weight (Monoisotopic): 487.1299

AlogP: 6.81

#Rotatable Bonds: 6

Polar Surface Area: 90.38

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.51

CX Basic pKa: 1.78

CX LogP: 6.16

CX LogD: 2.93

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.28

Np Likeness Score: -1.47

References

1.  (2016)  Small molecule inhibitors of MCL-1 and uses thereof, 

Source

Source(1):

• BindingDB Database