ID: ALA5267990

Max Phase: Preclinical

Molecular Formula: C17H19N5O3S2

Molecular Weight: 405.51

Representations

Canonical SMILES:  Cc1nn(C)cc1S(=O)(=O)N1CC[C@@H](C(=O)Nc2ccc3scnc3c2)C1

Standard InChI:  InChI=1S/C17H19N5O3S2/c1-11-16(9-21(2)20-11)27(24,25)22-6-5-12(8-22)17(23)19-13-3-4-15-14(7-13)18-10-26-15/h3-4,7,9-10,12H,5-6,8H2,1-2H3,(H,19,23)/t12-/m1/s1

Standard InChI Key:  IHZPUJIKQHNPJR-GFCCVEGCSA-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: 405.51

Molecular Weight (Monoisotopic): 405.0929

AlogP: 1.99

#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: 2.35

CX LogP: 0.94

CX LogD: 0.94

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.72

Np Likeness Score: -2.86

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