ID: ALA3542362

Max Phase: Preclinical

Molecular Formula: C21H24N4O2S

Molecular Weight: 396.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(CC(=O)N[14c]2[14cH][14cH][14c](CCNC[C@H](O)c3ccccc3)[14cH][14cH]2)cs1

Standard InChI:  InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1/i6+2,7+2,8+2,9+2,15+2,17+2

Standard InChI Key:  PBAPPPCECJKMCM-NDAYHVAPSA-N

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

Properties

Molecular Weight: 396.52

Molecular Weight (Monoisotopic): 396.1620

AlogP: 2.77

#Rotatable Bonds: 9

Polar Surface Area: 100.27

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.84

CX Basic pKa: 9.62

CX LogP: 2.89

CX LogD: 0.70

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.42

Np Likeness Score: -1.43

References

1. Takusagawa S, van Lier JJ, Suzuki K, Nagata M, Meijer J, Krauwinkel W, Schaddelee M, Sekiguchi M, Miyashita A, Iwatsubo T, van Gelderen M, Usui T..  (2012)  Absorption, metabolism and excretion of [(14)C]mirabegron (YM178), a potent and selective β(3)-adrenoceptor agonist, after oral administration to healthy male volunteers.,  40  (4): [PMID:22269146] [10.1124/dmd.111.043588]

Source

Source(1):

• Scientific Literature