SID131429515

ID: ALA3188527

PubChem CID: 54633265

Max Phase: Preclinical

Molecular Formula: C24H35N3O5

Molecular Weight: 445.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@H]1C

Standard InChI:  InChI=1S/C24H35N3O5/c1-15-12-27(23(29)10-18-6-7-18)16(2)14-32-21-9-8-19(25-17(3)28)11-20(21)24(30)26(4)13-22(15)31-5/h8-9,11,15-16,18,22H,6-7,10,12-14H2,1-5H3,(H,25,28)/t15-,16-,22+/m1/s1

Standard InChI Key:  OTCOGNWSMBTRMR-MCFFVMPBSA-N

Molfile:  

     RDKit          2D

 32 34  0  0  1  0  0  0  0  0999 V2000
    1.5591    2.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914   -0.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537    0.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214    2.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946    0.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182    2.7302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268    0.8399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591    1.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796    1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859    1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623    1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505    0.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236    2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332    4.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537    3.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733    4.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434    3.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505    4.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150    0.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332    0.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 22  1  0
  2 11  2  0
 16  3  1  1
  3 31  1  0
  4 17  2  0
  5 29  2  0
  6 14  1  0
  6 17  1  0
  6 19  1  0
  7 11  1  0
  7 20  1  0
  7 27  1  0
  8 13  1  0
  8 29  1  0
  9 10  1  0
  9 11  1  0
  9 12  2  0
 10 15  2  0
 12 13  1  0
 13 21  2  0
 14 22  1  0
 14 28  1  1
 15 21  1  0
 16 18  1  0
 16 20  1  0
 17 24  1  0
 18 19  1  0
 18 30  1  1
 23 24  1  0
 23 25  1  0
 23 26  1  0
 25 26  1  0
 29 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3188527

   N-[(4R,7R,8R)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide

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: 445.56

Molecular Weight (Monoisotopic): 445.2577

AlogP: 2.78

#Rotatable Bonds: 4

Polar Surface Area: 88.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.36

CX LogD: 1.36

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.77

Np Likeness Score: -0.43

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays