ID: ALA75478

Max Phase: Preclinical

Molecular Formula: C38H44Cl4N6O5

Molecular Weight: 806.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(C/C(=N\OC)[C@H](CCN1CCC(n2c(=O)n(CC(=O)NCCOC)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1

Standard InChI:  InChI=1S/C38H44Cl4N6O5/c1-4-46(37(50)26-19-27(39)22-28(40)20-26)23-33(44-53-3)30(25-9-10-31(41)32(42)21-25)13-17-45-15-11-29(12-16-45)48-35-8-6-5-7-34(35)47(38(48)51)24-36(49)43-14-18-52-2/h5-10,19-22,29-30H,4,11-18,23-24H2,1-3H3,(H,43,49)/b44-33+/t30-/m1/s1

Standard InChI Key:  AXBSORLKLUGMEI-OUADDPIDSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 806.62

Molecular Weight (Monoisotopic): 804.2127

AlogP: 7.15

#Rotatable Bonds: 16

Polar Surface Area: 110.40

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 8.20

CX LogP: 6.25

CX LogD: 5.39

Aromatic Rings: 4

Heavy Atoms: 53

QED Weighted: 0.07

Np Likeness Score: -1.44

References

1. Reichard GA, Grice CA, Shih NY, Spitler J, Majmundar S, Wang SD, Paliwal S, Anthes JC, Piwinski JJ..  (2002)  Preparation of oxime dual NK(1)/NK(2) antagonists with reduced NK(3) affinity.,  12  (17): [PMID:12161132] [10.1016/s0960-894x(02)00462-6]

2. 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