ID: ALA4754362

Max Phase: Preclinical

Molecular Formula: C23H31N7O3S

Molecular Weight: 485.61

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNCC2CNCc3ccccc32)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C23H31N7O3S/c24-21-18-22(28-12-27-21)30(13-29-18)23-20(32)19(31)17(33-23)11-34-7-3-6-25-9-15-10-26-8-14-4-1-2-5-16(14)15/h1-2,4-5,12-13,15,17,19-20,23,25-26,31-32H,3,6-11H2,(H2,24,27,28)/t15?,17-,19-,20-,23-/m1/s1

Standard InChI Key:  XHSFTSRTNFFZBE-PNODFLSHSA-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: 485.61

Molecular Weight (Monoisotopic): 485.2209

AlogP: 0.63

#Rotatable Bonds: 9

Polar Surface Area: 143.37

Molecular Species: BASE

HBA: 11

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.47

CX Basic pKa: 9.91

CX LogP: 0.04

CX LogD: -2.63

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.27

Np Likeness Score: 0.38

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