(+/-)-4-(1-((5,7-Dimethyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid

ID: ALA4644994

PubChem CID: 90466447

Max Phase: Preclinical

Molecular Formula: C23H26N2O2

Molecular Weight: 362.47

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1cc(C)c2[nH]ccc2c1CN1CCCCC1c1ccc(C(=O)O)cc1

Standard InChI: InChI=1S/C23H26N2O2/c1-15-13-16(2)22-19(10-11-24-22)20(15)14-25-12-4-3-5-21(25)17-6-8-18(9-7-17)23(26)27/h6-11,13,21,24H,3-5,12,14H2,1-2H3,(H,26,27)

Standard InChI Key: OTSLYLLOBTYVLP-UHFFFAOYSA-N

Molfile:

 
     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   24.1953  -16.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9117  -16.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9089  -15.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1935  -15.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4805  -16.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4772  -15.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6921  -15.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2103  -15.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6976  -16.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1951  -17.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6217  -15.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1908  -14.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9040  -13.8223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9013  -12.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6197  -14.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6145  -12.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3329  -13.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3302  -12.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894  -12.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1881  -11.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4731  -11.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7590  -11.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7643  -12.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4799  -13.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0427  -11.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0389  -10.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3301  -11.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  0
 17 18  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 14 19  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
M  END

Associated Targets(Human)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

Discover Target: ADRA1A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)

Discover Target: ADRA2C

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CFB Tchem Complement factor B (156 Activities)

Discover Target: CFB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 362.47	Molecular Weight (Monoisotopic): 362.1994	AlogP: 5.21	#Rotatable Bonds: 4
Polar Surface Area: 56.33	Molecular Species: ZWITTERION	HBA: 2	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 4	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 3.66	CX Basic pKa: 9.70	CX LogP: 2.60	CX LogD: 2.60
Aromatic Rings: 3	Heavy Atoms: 27	QED Weighted: 0.67	Np Likeness Score: -0.48

References

1. Mainolfi N, Ehara T, Karki RG, Anderson K, Mac Sweeney A, Liao SM, Argikar UA, Jendza K, Zhang C, Powers J, Klosowski DW, Crowley M, Kawanami T, Ding J, April M, Forster C, Serrano-Wu M, Capparelli M, Ramqaj R, Solovay C, Cumin F, Smith TM, Ferrara L, Lee W, Long D, Prentiss M, De Erkenez A, Yang L, Liu F, Sellner H, Sirockin F, Valeur E, Erbel P, Ostermeier D, Ramage P, Gerhartz B, Schubart A, Flohr S, Gradoux N, Feifel R, Vogg B, Wiesmann C, Maibaum J, Eder J, Sedrani R, Harrison RA, Mogi M, Jaffee BD, Adams CM.. (2020) Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases., 63 (11): [PMID:32073845] [10.1021/acs.jmedchem.9b01870]
2. Mainolfi N, Ehara T, Karki RG, Anderson K, Mac Sweeney A, Liao SM, Argikar UA, Jendza K, Zhang C, Powers J, Klosowski DW, Crowley M, Kawanami T, Ding J, April M, Forster C, Serrano-Wu M, Capparelli M, Ramqaj R, Solovay C, Cumin F, Smith TM, Ferrara L, Lee W, Long D, Prentiss M, De Erkenez A, Yang L, Liu F, Sellner H, Sirockin F, Valeur E, Erbel P, Ostermeier D, Ramage P, Gerhartz B, Schubart A, Flohr S, Gradoux N, Feifel R, Vogg B, Wiesmann C, Maibaum J, Eder J, Sedrani R, Harrison RA, Mogi M, Jaffee BD, Adams CM.. (2020) Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases., 63 (11): [PMID:32073845] [10.1021/acs.jmedchem.9b01870]
3. Mainolfi N, Ehara T, Karki RG, Anderson K, Mac Sweeney A, Liao SM, Argikar UA, Jendza K, Zhang C, Powers J, Klosowski DW, Crowley M, Kawanami T, Ding J, April M, Forster C, Serrano-Wu M, Capparelli M, Ramqaj R, Solovay C, Cumin F, Smith TM, Ferrara L, Lee W, Long D, Prentiss M, De Erkenez A, Yang L, Liu F, Sellner H, Sirockin F, Valeur E, Erbel P, Ostermeier D, Ramage P, Gerhartz B, Schubart A, Flohr S, Gradoux N, Feifel R, Vogg B, Wiesmann C, Maibaum J, Eder J, Sedrani R, Harrison RA, Mogi M, Jaffee BD, Adams CM.. (2020) Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases., 63 (11): [PMID:32073845] [10.1021/acs.jmedchem.9b01870]

(+/-)-4-(1-((5,7-Dimethyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source