SID17385258

ID: ALA1604421

PubChem CID: 3247180

Max Phase: Preclinical

Molecular Formula: C32H34FN3O4

Molecular Weight: 543.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CC4CC4)c3C[C@H]2CN1C(=O)c1ccccc1

Standard InChI:  InChI=1S/C32H34FN3O4/c1-34(2)30(38)27-16-25-26(35(27)18-21-9-10-21)15-23-19-36(29(37)22-7-5-4-6-8-22)32(28(23)25,31(39)40-3)17-20-11-13-24(33)14-12-20/h4-8,11-14,16,21,23,28H,9-10,15,17-19H2,1-3H3/t23-,28+,32+/m0/s1

Standard InChI Key:  CROZHPCVDVVILK-RQFJBILSSA-N

Molfile:  

     RDKit          2D

 42 47  0  0  1  0  0  0  0  0999 V2000
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    7.6271    3.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055    4.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1055    3.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    2.8836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023    3.3666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4380    4.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0255    2.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6907    2.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3581    2.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9907    3.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    4.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0616    4.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163    1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031    5.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4485    5.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    4.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836    5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837    0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301    0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632    4.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6201    6.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0178    5.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800    3.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521    2.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4047    6.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5157    4.4528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2805    2.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0
  2 16  1  0
  2 30  1  0
  3 16  2  0
  4 20  2  0
  5 23  2  0
  6 10  1  0
  6 14  1  0
  6 20  1  0
  7 13  1  0
  7 19  1  0
  7 22  1  0
  8 23  1  0
  8 38  1  0
  8 39  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  9 41  1  1
 10 16  1  6
 10 17  1  1
 11 14  1  0
 11 15  1  0
 11 42  1  1
 12 13  2  0
 12 18  1  0
 13 15  1  0
 17 21  1  0
 18 19  2  0
 19 23  1  0
 20 24  1  0
 21 26  2  0
 21 27  1  0
 22 25  1  0
 24 28  2  0
 24 29  1  0
 25 31  1  0
 25 32  1  0
 26 33  1  0
 27 34  2  0
 28 36  1  0
 29 37  2  0
 31 32  1  0
 33 35  2  0
 34 35  1  0
 36 40  2  0
 37 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604421

   methyl (2R,3R,6R)-4-benzoyl-9-(cyclopropylmethyl)-10-(dimethylcarbamoyl)-3-[(4-fluorophenyl)methyl]-4,9-diazatricyclo[6.3.0.02,6]undeca-1(8),10-diene-3-carboxylate

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: 543.64

Molecular Weight (Monoisotopic): 543.2533

AlogP: 4.31

#Rotatable Bonds: 7

Polar Surface Area: 71.85

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.42

Np Likeness Score: -0.68

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays