ID: ALA5273111

Max Phase: Preclinical

Molecular Formula: C32H47N7O2

Molecular Weight: 561.78

Representations

Canonical SMILES:  C/C=C/CNC(=N)NCCCCCCCCN1CCCc2ccccc2COc2ccccc2CNC(=N)NC1=O

Standard InChI:  InChI=1S/C32H47N7O2/c1-2-3-20-35-30(33)36-21-12-6-4-5-7-13-22-39-23-14-18-26-15-8-9-17-28(26)25-41-29-19-11-10-16-27(29)24-37-31(34)38-32(39)40/h2-3,8-11,15-17,19H,4-7,12-14,18,20-25H2,1H3,(H3,33,35,36)(H3,34,37,38,40)/b3-2+

Standard InChI Key:  MNQDSFSGSBRKNT-NSCUHMNNSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 561.78

Molecular Weight (Monoisotopic): 561.3791

AlogP: 5.28

#Rotatable Bonds: 11

Polar Surface Area: 125.36

Molecular Species: BASE

HBA: 4

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.30

CX Basic pKa: 12.39

CX LogP: 5.08

CX LogD: 3.04

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.10

Np Likeness Score: -0.01

References

1. Balestri LJI, Trivisani CI, Orofino F, Fiorucci D, Truglio GI, D'Agostino I, Poggialini F, Botta L, Docquier JD, Dreassi E..  (2023)  Discovery and Optimization of a Novel Macrocyclic Amidinourea Series Active as Acidic Mammalian Chitinase Inhibitors.,  14  (4): [PMID:37077400] [10.1021/acsmedchemlett.2c00472]

Source

Source(1):

• Scientific Literature