N-[(1R)-1-(hydroxymethyl)-2-(1H-indol-3-yl)ethyl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide

ID: ALA5201686

Chembl Id: CHEMBL5201686

PubChem CID: 167855956

Max Phase: Preclinical

Molecular Formula: C24H22N4O3S

Molecular Weight: 446.53

Names and Identifiers

Canonical SMILES:  O=S(=O)(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1ccc(-c2ccnc3[nH]ccc23)cc1

Standard InChI:  InChI=1S/C24H22N4O3S/c29-15-18(13-17-14-27-23-4-2-1-3-21(17)23)28-32(30,31)19-7-5-16(6-8-19)20-9-11-25-24-22(20)10-12-26-24/h1-12,14,18,27-29H,13,15H2,(H,25,26)/t18-/m1/s1

Standard InChI Key:  NVADFOLQKVWUEP-GOSISDBHSA-N

Alternative Forms

1. Parent:

   

   ALA5201686

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 446.53

Molecular Weight (Monoisotopic): 446.1413

AlogP: 3.59

#Rotatable Bonds: 7

Polar Surface Area: 110.87

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.12

CX Basic pKa: 3.44

CX LogP: 3.18

CX LogD: 3.18

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.31

Np Likeness Score: -0.58

References

1. Baumann G, Meckel T, Böhm K, Shih YH, Dickhaut M, Reichardt T, Pilakowski J, Pehl U, Schmidt B..  (2022)  Illuminating a Dark Kinase: Structure-Guided Design, Synthesis, and Evaluation of a Potent Nek1 Inhibitor and Its Effects on the Embryonic Zebrafish Pronephros.,  65  (2.0): [PMID:35081715] [10.1021/acs.jmedchem.0c02118]

Source

Source(1):

• Scientific Literature