ID: ALA446806

Max Phase: Preclinical

Molecular Formula: C29H38Cl2N4O5S

Molecular Weight: 552.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)cc1OC1CCCCC1.Cl.Cl

Standard InChI:  InChI=1S/C29H36N4O5S.2ClH/c1-39(36,37)33-29(35)24-12-11-22(17-28(24)38-23-5-3-2-4-6-23)21-9-7-20(8-10-21)13-15-32-19-27(34)25-18-31-16-14-26(25)30;;/h7-12,14,16-18,23,27,32,34H,2-6,13,15,19H2,1H3,(H2,30,31)(H,33,35);2*1H/t27-;;/m0../s1

Standard InChI Key:  BOOVWZSHSWNDCQ-LPCSYZHESA-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: 552.70

Molecular Weight (Monoisotopic): 552.2406

AlogP: 3.60

#Rotatable Bonds: 11

Polar Surface Area: 143.64

Molecular Species: ZWITTERION

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.03

CX Basic pKa: 9.45

CX LogP: 1.39

CX LogD: 1.34

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.26

Np Likeness Score: -0.38

References

1. Hattori K, Toda S, Imanishi M, Itou S, Nakajima Y, Washizuka K, Araki T, Hamashima H, Tomishima Y, Sakurai M, Matsui S, Imamura E, Ueshima K, Yamamoto T, Yamamoto N, Ishikawa H, Nakano K, Unami N, Hamada K, Matsumura Y, Takamura F..  (2009)  Discovery of highly potent and selective biphenylacylsulfonamide-based beta3-adrenergic receptor agonists and evaluation of physical properties as potential overactive bladder therapies: part 5.,  52  (9): [PMID:19366244] [10.1021/jm9000709]

Source

Source(1):

• Scientific Literature