rac-1-(4-(4-fluorophenylamino)pyrimidin-5-yl)butan-1-ol

ID: ALA4104118

Chembl Id: CHEMBL4104118

PubChem CID: 137658276

Max Phase: Preclinical

Molecular Formula: C14H16FN3O

Molecular Weight: 261.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC(O)c1cncnc1Nc1ccc(F)cc1

Standard InChI:  InChI=1S/C14H16FN3O/c1-2-3-13(19)12-8-16-9-17-14(12)18-11-6-4-10(15)5-7-11/h4-9,13,19H,2-3H2,1H3,(H,16,17,18)

Standard InChI Key:  YULPDWTURLQENF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4104118

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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: 261.30

Molecular Weight (Monoisotopic): 261.1277

AlogP: 3.19

#Rotatable Bonds: 5

Polar Surface Area: 58.04

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.88

CX Basic pKa: 4.18

CX LogP: 2.84

CX LogD: 2.84

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.87

Np Likeness Score: -0.94

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