ID: ALA5276147

Max Phase: Preclinical

Molecular Formula: C17H16F3N5O3S2

Molecular Weight: 459.48

Representations

Canonical SMILES:  Cn1cc(S(=O)(=O)N2CC[C@@H](C(=O)Nc3ccc4scnc4c3)C2)c(C(F)(F)F)n1

Standard InChI:  InChI=1S/C17H16F3N5O3S2/c1-24-8-14(15(23-24)17(18,19)20)30(27,28)25-5-4-10(7-25)16(26)22-11-2-3-13-12(6-11)21-9-29-13/h2-3,6,8-10H,4-5,7H2,1H3,(H,22,26)/t10-/m1/s1

Standard InChI Key:  FCQVUFBNIOUNDC-SNVBAGLBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 459.48

Molecular Weight (Monoisotopic): 459.0647

AlogP: 2.70

#Rotatable Bonds: 4

Polar Surface Area: 97.19

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.47

CX Basic pKa: 2.27

CX LogP: 2.08

CX LogD: 2.08

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: -2.67

References

1. Orsi DL, Felts AS, Rodriguez AL, Vinson PN, Cho HP, Chang S, Blobaum AL, Niswender CM, Conn PJ, Jones CK, Lindsley CW, Han C..  (2022)  Discovery of a potent M₅ antagonist with improved clearance profile. Part 2: Pyrrolidine amide-based antagonists.,  78  [PMID:36228968] [10.1016/j.bmcl.2022.129021]

Source

Source(1):

• Scientific Literature