1-(3',3'-diphenylpropyl)-4-[2'-(2'',4''-dichlorophenyl)ethyl]-7-[N-(aminocarbonylmethyl)-N-[2'-(2''-methoxyphenyl)ethyl]aminocarbonyl]perhydro-1,4-diazepine-2,5-dione

ID: ALA399230

PubChem CID: 24777910

Max Phase: Preclinical

Molecular Formula: C40H42Cl2N4O5

Molecular Weight: 729.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1CCN(CC(N)=O)C(=O)C1CC(=O)N(CCc2ccc(Cl)cc2Cl)CC(=O)N1CCC(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C40H42Cl2N4O5/c1-51-36-15-9-8-14-31(36)19-22-45(26-37(43)47)40(50)35-25-38(48)44(21-18-30-16-17-32(41)24-34(30)42)27-39(49)46(35)23-20-33(28-10-4-2-5-11-28)29-12-6-3-7-13-29/h2-17,24,33,35H,18-23,25-27H2,1H3,(H2,43,47)

Standard InChI Key:  HYUZJVQKYHYAGJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 51 55  0  0  0  0  0  0  0  0999 V2000
   15.3317   -2.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0762   -2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8176   -2.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1389   -3.3067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9960   -3.3266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6478   -3.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4737   -3.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6929   -1.9805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3327   -3.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7779   -2.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9717   -3.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4194   -2.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6139   -2.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3619   -3.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9216   -4.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7250   -3.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8240   -4.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7985   -3.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0339   -4.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8364   -4.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0718   -5.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4034   -3.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5036   -5.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7385   -6.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5417   -6.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1098   -6.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8719   -5.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2056   -4.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7724   -3.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5371   -2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7299   -2.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1666   -3.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4668   -2.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2323   -2.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3504   -1.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9995   -0.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5849   -0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4685   -0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2822   -4.4372    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.5559   -3.5711    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.7650   -0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4141   -0.4857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8814   -1.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7029    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5882    1.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8235    1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1734    0.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2931    0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0578   -0.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2379    1.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0031    1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  2  0
  1  2  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 21  1  0
  5  7  1  0
 22 28  2  0
 13 14  2  0
 28 29  1  0
  6  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  1  4  1  0
 31 32  2  0
 32 22  1  0
 15 16  2  0
  3 33  1  0
 16 11  1  0
 33 34  2  0
  1  8  2  0
 33 35  1  0
  7 17  2  0
 35 36  1  0
 35 37  1  0
  5 18  1  0
 37 38  1  0
  4  9  1  0
 16 39  1  0
 18 19  1  0
 14 40  1  0
  3  5  1  0
 36 41  1  0
 19 20  1  0
 41 42  1  0
  9 10  1  0
 41 43  2  0
 20 21  1  0
 38 44  1  0
  2  3  1  0
 44 45  2  0
 20 22  1  0
 45 46  1  0
 10 11  1  0
 46 47  2  0
 21 23  2  0
 47 48  1  0
  4  6  1  0
 48 49  2  0
 49 44  1  0
 23 24  1  0
 45 50  1  0
 11 12  2  0
 50 51  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA399230

   N-(2-amino-2-oxoethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-4-(3,3-diphenylpropyl)-N-[2-(2-methoxyphenyl)ethyl]-3,7-dioxo-1,4-diazepane-5-carboxamide

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: 729.71

Molecular Weight (Monoisotopic): 728.2532

AlogP: 5.75

#Rotatable Bonds: 15

Polar Surface Area: 113.25

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.43

CX LogD: 5.43

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.17

Np Likeness Score: -0.84

References

1. Mondragón L, Orzáez M, Sanclimens G, Moure A, Armiñán A, Sepúlveda P, Messeguer A, Vicent MJ, Pérez-Payá E..  (2008)  Modulation of cellular apoptosis with apoptotic protease-activating factor 1 (Apaf-1) inhibitors.,  51  (3): [PMID:18197610] [10.1021/jm701195j]

Source

Source(1):

• Scientific Literature