ID: ALA4449555

Max Phase: Preclinical

Molecular Formula: C39H56N8O2

Molecular Weight: 668.93

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(CN(CCN(C)CCCCCCN/C(=N/C#N)NCCCOc2cccc(CN3CCCCC3)c2)c2ccccn2)cc1

Standard InChI:  InChI=1S/C39H56N8O2/c1-45(27-28-47(38-16-6-8-21-41-38)32-34-17-19-36(48-2)20-18-34)24-9-4-3-7-22-42-39(44-33-40)43-23-13-29-49-37-15-12-14-35(30-37)31-46-25-10-5-11-26-46/h6,8,12,14-21,30H,3-5,7,9-11,13,22-29,31-32H2,1-2H3,(H2,42,43,44)

Standard InChI Key:  PNWGODWUCOQTPK-UHFFFAOYSA-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: 668.93

Molecular Weight (Monoisotopic): 668.4526

AlogP: 6.06

#Rotatable Bonds: 21

Polar Surface Area: 101.28

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.41

CX LogP: 6.36

CX LogD: 3.10

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.06

Np Likeness Score: -1.21

References

1. Zhou J, Jiang X, He S, Jiang H, Feng F, Liu W, Qu W, Sun H..  (2019)  Rational Design of Multitarget-Directed Ligands: Strategies and Emerging Paradigms.,  62  (20): [PMID:31082225] [10.1021/acs.jmedchem.9b00017]

Source

Source(1):

• Scientific Literature