ID: ALA4783068

Max Phase: Preclinical

Molecular Formula: C22H29N7O3S

Molecular Weight: 471.59

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCNCC2CNCc3ccccc32)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C22H29N7O3S/c23-20-17-21(27-11-26-20)29(12-28-17)22-19(31)18(30)16(32-22)10-33-6-5-24-8-14-9-25-7-13-3-1-2-4-15(13)14/h1-4,11-12,14,16,18-19,22,24-25,30-31H,5-10H2,(H2,23,26,27)/t14?,16-,18-,19-,22-/m1/s1

Standard InChI Key:  BODLEKUXSITPSP-SEQHXNGFSA-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: 471.59

Molecular Weight (Monoisotopic): 471.2053

AlogP: 0.24

#Rotatable Bonds: 8

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: 9.57

CX LogP: -0.17

CX LogD: -2.57

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.29

Np Likeness Score: 0.36

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