ID: ALA4796664

Max Phase: Preclinical

Molecular Formula: C25H35N7O3S

Molecular Weight: 513.67

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCCCNCC2Cc3ccccc3CN2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C25H35N7O3S/c26-23-20-24(30-14-29-23)32(15-31-20)25-22(34)21(33)19(35-25)13-36-9-5-1-4-8-27-12-18-10-16-6-2-3-7-17(16)11-28-18/h2-3,6-7,14-15,18-19,21-22,25,27-28,33-34H,1,4-5,8-13H2,(H2,26,29,30)/t18?,19-,21-,22-,25-/m1/s1

Standard InChI Key:  DNZAKRDQWRLVHH-NDIYSDBASA-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: 513.67

Molecular Weight (Monoisotopic): 513.2522

AlogP: 1.24

#Rotatable Bonds: 11

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: 1.40

CX LogD: -0.83

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: 0.58

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