rac-(1-(methylsulfonyl)piperidin-4-yl)(4-(naphthalen-1-ylamino)pyrimidin-5-yl)methanol

ID: ALA4061565

Chembl Id: CHEMBL4061565

PubChem CID: 137637282

Max Phase: Preclinical

Molecular Formula: C21H24N4O3S

Molecular Weight: 412.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)N1CCC(C(O)c2cncnc2Nc2cccc3ccccc23)CC1

Standard InChI:  InChI=1S/C21H24N4O3S/c1-29(27,28)25-11-9-16(10-12-25)20(26)18-13-22-14-23-21(18)24-19-8-4-6-15-5-2-3-7-17(15)19/h2-8,13-14,16,20,26H,9-12H2,1H3,(H,22,23,24)

Standard InChI Key:  AVJFEJYALJENAB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4061565

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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: 412.52

Molecular Weight (Monoisotopic): 412.1569

AlogP: 3.08

#Rotatable Bonds: 5

Polar Surface Area: 95.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.59

CX Basic pKa: 4.16

CX LogP: 1.58

CX LogD: 1.58

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -1.23

References

1. Meguro M, Miyauchi S, Kanao Y, Naito S, Suzuki K, Inoue S, Yamada K, Homma T, Chiba K, Nara F, Furuzono S..  (2017)  4-Anilino-pyrimidine, novel aldosterone synthase (CYP11B2) inhibitors bearing pyrimidine structures.,  27  (9): [PMID:28359792] [10.1016/j.bmcl.2017.03.034]

Source

Source(1):

• Scientific Literature