(1s,4s)-4-cyclohexyl-4-hydroxy-6'-(3-methyl-1H-pyrazol-4-yl)-1'H-spiro[cyclohexane-1,2'-thieno[3,2-d]pyrimidin]-4'(3'H)-one

ID: ALA4209416

Chembl Id: CHEMBL4209416

Max Phase: Preclinical

Molecular Formula: C21H28N4O2S

Molecular Weight: 400.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1n[nH]cc1-c1cc2c(s1)C(=O)N[C@]1(CC[C@](O)(C3CCCCC3)CC1)N2

Standard InChI:  InChI=1S/C21H28N4O2S/c1-13-15(12-22-25-13)17-11-16-18(28-17)19(26)24-21(23-16)9-7-20(27,8-10-21)14-5-3-2-4-6-14/h11-12,14,23,27H,2-10H2,1H3,(H,22,25)(H,24,26)/t20-,21+

Standard InChI Key:  JEMZAKZZKHRMHZ-OYRHEFFESA-N

Alternative Forms

1. Parent:

   

   ALA4209416

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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: 400.55

Molecular Weight (Monoisotopic): 400.1933

AlogP: 4.18

#Rotatable Bonds: 2

Polar Surface Area: 90.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.14

CX LogP: 3.48

CX LogD: 3.48

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: 0.05

References

1. Kurasawa O, Oguro Y, Miyazaki T, Homma M, Mori K, Iwai K, Hara H, Skene R, Hoffman I, Ohashi A, Yoshida S, Ishikawa T, Cho N..  (2017)  Identification of a new class of potent Cdc7 inhibitors designed by putative pharmacophore model: Synthesis and biological evaluation of 2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-ones.,  25  (7): [PMID:28284870] [10.1016/j.bmc.2017.02.021]

Source

Source(1):

• Scientific Literature