SID85273843

ID: ALA1604493

PubChem CID: 44246752

Max Phase: Preclinical

Molecular Formula: C22H28BrNO

Molecular Weight: 321.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.CC1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1

Standard InChI:  InChI=1S/C22H27NO.BrH/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17;/h3-9,15-16,21,24H,10-14H2,1-2H3;1H/t16?,21-,22-;/m1./s1

Standard InChI Key:  MNMGNPZLUMHSKK-VZBADCDJSA-N

Molfile:  

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.5997   -3.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519    0.2247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6895   -0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7365   -1.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8207    0.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2709    0.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9307   -1.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295   -0.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3323   -0.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928   -1.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2555    0.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6813   -2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0434   -2.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2385    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158    0.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2376   -2.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0047    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686    1.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    1.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7437    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076    2.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    2.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5872   -0.5043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  2  6  1  0
  2 11  1  0
  2 16  1  0
  3  4  1  0
  3  5  1  0
  3  8  1  0
  3 12  1  1
  4  7  1  0
  4 10  2  0
  5  6  1  0
  5 15  1  0
  6  9  1  0
  7  9  1  0
  7 13  2  0
  8 11  1  0
 10 14  1  0
 13 17  1  0
 14 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 20 22  1  0
 21 23  2  0
 22 24  2  0
 23 24  1  0
  6 25  1  6
M  END

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: 321.46

Molecular Weight (Monoisotopic): 321.2093

AlogP: 4.16

#Rotatable Bonds: 3

Polar Surface Area: 23.47

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.96

CX Basic pKa: 10.86

CX LogP: 4.08

CX LogD: 1.97

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.92

Np Likeness Score: 1.08

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays