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

ID: ALA4099824

Chembl Id: CHEMBL4099824

PubChem CID: 137660712

Max Phase: Preclinical

Molecular Formula: C17H21FN4O3S

Molecular Weight: 380.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)N1CCC(C(O)c2cncnc2Nc2ccc(F)cc2)CC1

Standard InChI:  InChI=1S/C17H21FN4O3S/c1-26(24,25)22-8-6-12(7-9-22)16(23)15-10-19-11-20-17(15)21-14-4-2-13(18)3-5-14/h2-5,10-12,16,23H,6-9H2,1H3,(H,19,20,21)

Standard InChI Key:  IAYSRSZRQAAKQV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4099824

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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: 380.45

Molecular Weight (Monoisotopic): 380.1318

AlogP: 2.06

#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: 13.66

CX Basic pKa: 4.18

CX LogP: 0.73

CX LogD: 0.73

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.82

Np Likeness Score: -1.55

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