ID: ALA4749263

Max Phase: Preclinical

Molecular Formula: C26H37N7O3S

Molecular Weight: 527.70

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCCCCNCC2Cc3ccccc3CN2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C26H37N7O3S/c27-24-21-25(31-15-30-24)33(16-32-21)26-23(35)22(34)20(36-26)14-37-10-6-2-1-5-9-28-13-19-11-17-7-3-4-8-18(17)12-29-19/h3-4,7-8,15-16,19-20,22-23,26,28-29,34-35H,1-2,5-6,9-14H2,(H2,27,30,31)/t19?,20-,22-,23-,26-/m1/s1

Standard InChI Key:  FWBULGFXPCEZCW-RLOJTGAKSA-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: 527.70

Molecular Weight (Monoisotopic): 527.2679

AlogP: 1.63

#Rotatable Bonds: 12

Polar Surface Area: 143.37

Molecular Species: ZWITTERION

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.01

CX Basic pKa: 9.64

CX LogP: 1.85

CX LogD: -0.38

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: 0.56

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