3-amino-N-(benzo[d][1,3]dioxol-5-ylmethyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

ID: ALA4461667

Cas Number: 612514-42-8

PubChem CID: 1541501

Product Number: V614791, Order Now?

Max Phase: Preclinical

Molecular Formula: C18H17N3O3S

Molecular Weight: 355.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c2c(N)c(C(=O)NCc3ccc4c(c3)OCO4)sc2n1

Standard InChI:  InChI=1S/C18H17N3O3S/c1-9-5-10(2)21-18-14(9)15(19)16(25-18)17(22)20-7-11-3-4-12-13(6-11)24-8-23-12/h3-6H,7-8,19H2,1-2H3,(H,20,22)

Standard InChI Key:  AZOGCTMOKNTHIU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.1270   -8.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259   -9.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339   -9.4664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8321   -7.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408   -8.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5410   -9.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3240   -9.3117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8077   -8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236   -7.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5758   -7.2025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249   -8.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0337   -9.3528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0332   -7.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8509   -9.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -7.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178   -9.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2598  -10.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8485  -10.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2566  -11.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0724  -10.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4829  -10.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0791  -11.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6308  -12.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3757  -11.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2842  -10.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
  4 15  1  0
  2 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 22  2  0
 21 20  2  0
 20 17  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4461667

   VU0152099

Molecule Features

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: 355.42

Molecular Weight (Monoisotopic): 355.0991

AlogP: 3.15

#Rotatable Bonds: 3

Polar Surface Area: 86.47

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.65

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.75

Np Likeness Score: -1.61

References

1. Wold EA, Chen J, Cunningham KA, Zhou J..  (2018)  Allosteric Modulation of Class A GPCRs: Targets, Agents, and Emerging Concepts.,  62  (1): [PMID:30106578] [10.1021/acs.jmedchem.8b00875]

Source

Source(1):

• Scientific Literature