N-(2-(1H-imidazol-4-yl)ethyl)-1-(1H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide

ID: ALA4757203

Cas Number: 1436004-46-4

PubChem CID: 71709695

Max Phase: Preclinical

Molecular Formula: C17H18N6O2

Molecular Weight: 338.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCc1c[nH]cn1)C1CC(=O)N(c2n[nH]c3ccccc23)C1

Standard InChI:  InChI=1S/C17H18N6O2/c24-15-7-11(17(25)19-6-5-12-8-18-10-20-12)9-23(15)16-13-3-1-2-4-14(13)21-22-16/h1-4,8,10-11H,5-7,9H2,(H,18,20)(H,19,25)(H,21,22)

Standard InChI Key:  WWPHFXOMYQJGGF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.3516  -10.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3505  -11.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7653  -10.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567  -10.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7682  -11.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597  -11.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2327  -12.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481  -12.6067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3789  -11.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1777  -11.6844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7855  -12.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4919  -11.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3194  -11.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5064  -10.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0947  -10.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2395  -12.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3276  -12.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8991  -11.6643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6467  -11.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3062  -11.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0539  -11.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2263  -12.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0392  -12.7192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3692  -11.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7601  -11.4268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
  4  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
 14 15  2  0
 12 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4757203

   N-[2-(1H-imidazol-4-yl)ethyl]-1-(2H-indazol-3-yl)-5-oxopyrrolidine-3-carboxamide

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: 338.37

Molecular Weight (Monoisotopic): 338.1491

AlogP: 1.00

#Rotatable Bonds: 5

Polar Surface Area: 106.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.08

CX Basic pKa: 6.55

CX LogP: -0.06

CX LogD: -0.11

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.64

Np Likeness Score: -1.44

References

1. Takasaki I,Ogashi H,Okada T,Shimodaira A,Hayakawa D,Watanabe A,Miyata A,Kurihara T,Gouda H,Toyooka N.  (2020)  Synthesis of a novel and potent small-molecule antagonist of PAC1 receptor for the treatment of neuropathic pain.,  186  [PMID:31771828] [10.1016/j.ejmech.2019.111902]

Source

Source(1):

• Scientific Literature