ID: ALA4751862

Max Phase: Preclinical

Molecular Formula: C22H28ClN7O3S

Molecular Weight: 506.03

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNCC2Cc3ccc(Cl)cc3CN2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C22H28ClN7O3S/c23-14-2-1-12-6-15(26-7-13(12)5-14)8-25-3-4-34-9-16-18(31)19(32)22(33-16)30-11-29-17-20(24)27-10-28-21(17)30/h1-2,5,10-11,15-16,18-19,22,25-26,31-32H,3-4,6-9H2,(H2,24,27,28)/t15?,16-,18-,19-,22-/m1/s1

Standard InChI Key:  FUQUXYWSTKUPJK-SYDIUPFYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 506.03

Molecular Weight (Monoisotopic): 505.1663

AlogP: 0.72

#Rotatable Bonds: 8

Polar Surface Area: 143.37

Molecular Species: BASE

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.47

CX Basic pKa: 9.08

CX LogP: 0.83

CX LogD: -0.90

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.28

Np Likeness Score: 0.33

References

1. Lu J,Bart AG,Wu Q,Criscione KR,McLeish MJ,Scott EE,Grunewald GL.  (2020)  Structure-Based Drug Design of Bisubstrate Inhibitors of Phenylethanolamine N-Methyltransferase Possessing Low Nanomolar Affinity at Both Substrate Binding Domains.,  63  (22): [PMID:33147410] [10.1021/acs.jmedchem.0c01475]

Source

Source(1):

• Scientific Literature