Ethyl 2-((1R3R)-3-(4-(4-fluorophenyl)-1H-imidazol-2-yl)-1-(1-methyl-1H-pyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)isonicotinate

ID: ALA3323075

Chembl Id: CHEMBL3323075

PubChem CID: 118710526

Max Phase: Preclinical

Molecular Formula: C32H28FN7O2

Molecular Weight: 561.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1ccnc([C@@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)c1

Standard InChI:  InChI=1S/C32H28FN7O2/c1-3-42-31(41)20-12-13-34-28(14-20)32(21-16-36-40(2)18-21)29-24(23-6-4-5-7-25(23)37-29)15-26(39-32)30-35-17-27(38-30)19-8-10-22(33)11-9-19/h4-14,16-18,26,37,39H,3,15H2,1-2H3,(H,35,38)/t26-,32-/m1/s1

Standard InChI Key:  XUEDXKOJFFAPRP-HVIPQOSHSA-N

Alternative Forms

1. Parent:

   

   ALA3323075

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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: 561.62

Molecular Weight (Monoisotopic): 561.2289

AlogP: 5.18

#Rotatable Bonds: 6

Polar Surface Area: 113.51

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.92

CX Basic pKa: 5.18

CX LogP: 5.05

CX LogD: 5.04

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.24

Np Likeness Score: -0.77

References

1. He S, Lai Z, Ye Z, Dobbelaar PH, Shah SK, Truong Q, Du W, Guo L, Liu J, Jian T, Qi H, Bakshi RK, Hong Q, Dellureficio J, Reibarkh M, Samuel K, Reddy VB, Mitelman S, Tong SX, Chicchi GG, Tsao KL, Trusca D, Wu M, Shao Q, Trujillo ME, Fernandez G, Nelson D, Bunting P, Kerr J, Fitzgerald P, Morissette P, Volksdorf S, Eiermann GJ, Li C, Zhang B, Howard AD, Zhou YP, Nargund RP, Hagmann WK..  (2014)  Investigation of Cardiovascular Effects of Tetrahydro-β-carboline sstr3 antagonists.,  5  (7): [PMID:25050159] [10.1021/ml500028c]

Source

Source(1):

• Scientific Literature