(S)-(3-hydroxypyrrolidin-1-yl)(3-(4-(1-methyl-1H-pyrazol-4-yl)benzyl)-1H-indazol-5-yl)methanone

ID: ALA3775321

Chembl Id: CHEMBL3775321

PubChem CID: 118960049

Max Phase: Preclinical

Molecular Formula: C23H23N5O2

Molecular Weight: 401.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc(Cc3n[nH]c4ccc(C(=O)N5CC[C@H](O)C5)cc34)cc2)cn1

Standard InChI:  InChI=1S/C23H23N5O2/c1-27-13-18(12-24-27)16-4-2-15(3-5-16)10-22-20-11-17(6-7-21(20)25-26-22)23(30)28-9-8-19(29)14-28/h2-7,11-13,19,29H,8-10,14H2,1H3,(H,25,26)/t19-/m0/s1

Standard InChI Key:  MUKGYZFIZLFCGL-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA3775321

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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: 401.47

Molecular Weight (Monoisotopic): 401.1852

AlogP: 2.76

#Rotatable Bonds: 4

Polar Surface Area: 87.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.67

CX Basic pKa: 2.20

CX LogP: 1.89

CX LogD: 1.89

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.55

Np Likeness Score: -1.54

References

1. Schiemann K, Mallinger A, Wienke D, Esdar C, Poeschke O, Busch M, Rohdich F, Eccles SA, Schneider R, Raynaud FI, Czodrowski P, Musil D, Schwarz D, Urbahns K, Blagg J..  (2016)  Discovery of potent and selective CDK8 inhibitors from an HSP90 pharmacophore.,  26  (5): [PMID:26852363] [10.1016/j.bmcl.2016.01.062]

Source

Source(1):

• Scientific Literature