Harmol sulfate

ID: ALA2074974

PubChem CID: 152924

Max Phase: Preclinical

Molecular Formula: C12H12N2O5S

Molecular Weight: 198.22

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Harmol sulfate | CHEMBL2074974

Canonical SMILES:  Cc1nccc2c1[nH]c1cc(O)ccc12.O=S(=O)(O)O

Standard InChI:  InChI=1S/C12H10N2O.H2O4S/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12;1-5(2,3)4/h2-6,14-15H,1H3;(H2,1,2,3,4)

Standard InChI Key:  LTXKOAGEBLHNSH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.7991  -21.4500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991  -20.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741  -21.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241  -21.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991  -22.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4361  -19.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349  -20.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497  -20.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479  -19.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633  -19.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681  -20.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556  -20.7361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478  -19.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1331  -20.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9489  -19.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805  -19.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901  -18.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9760  -18.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799  -20.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365  -20.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  1  4  2  0
  1  5  1  0
 12 14  1  0
 13 10  1  0
  6  7  2  0
 10  9  2  0
 13 14  2  0
  9  6  1  0
 14 15  1  0
 10 11  1  0
 15 16  2  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
 18 13  1  0
  8 11  2  0
  7 19  1  0
 11 12  1  0
 15 20  1  0
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: 198.22

Molecular Weight (Monoisotopic): 198.0793

AlogP: 2.73

#Rotatable Bonds: ┄

Polar Surface Area: 48.91

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.40

CX Basic pKa: 6.16

CX LogP: 1.70

CX LogD: 1.67

Aromatic Rings: 3

Heavy Atoms: 15

QED Weighted: 0.58

Np Likeness Score: 0.87

References

1. Pang KS, Wang PJ, Chung AY, Wolkoff AW..  (1998)  The modified dipeptide, enalapril, an angiotensin-converting enzyme inhibitor, is transported by the rat liver organic anion transport protein.,  28  (1): [PMID:9794920] [10.1002/hep.510280524]

Source

Source(1):

• TP-search Transporter Database