ID: ALA4787632

Max Phase: Preclinical

Molecular Formula: C22H27N7O4S

Molecular Weight: 485.57

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNC(=O)C2Cc3ccccc3CN2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C22H27N7O4S/c23-19-16-20(27-10-26-19)29(11-28-16)22-18(31)17(30)15(33-22)9-34-6-5-24-21(32)14-7-12-3-1-2-4-13(12)8-25-14/h1-4,10-11,14-15,17-18,22,25,30-31H,5-9H2,(H,24,32)(H2,23,26,27)/t14?,15-,17-,18-,22-/m1/s1

Standard InChI Key:  WNYKWLHAUJLEGX-PEVIPMCXSA-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: 485.57

Molecular Weight (Monoisotopic): 485.1845

AlogP: -0.41

#Rotatable Bonds: 7

Polar Surface Area: 160.44

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.47

CX Basic pKa: 7.58

CX LogP: -0.36

CX LogD: -0.76

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.28

Np Likeness Score: 0.23

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