ID: ALA2203296

Max Phase: Preclinical

Molecular Formula: C22H30N2O3

Molecular Weight: 370.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCOc1cc(NC(=O)N[C@@H](C)c2ccccc2)ccc1OC

Standard InChI:  InChI=1S/C22H30N2O3/c1-4-5-6-10-15-27-21-16-19(13-14-20(21)26-3)24-22(25)23-17(2)18-11-8-7-9-12-18/h7-9,11-14,16-17H,4-6,10,15H2,1-3H3,(H2,23,24,25)/t17-/m0/s1

Standard InChI Key:  ZPJYRSCOGNMDRK-KRWDZBQOSA-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: 370.49

Molecular Weight (Monoisotopic): 370.2256

AlogP: 5.54

#Rotatable Bonds: 10

Polar Surface Area: 59.59

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.69

CX Basic pKa:

CX LogP: 5.14

CX LogD: 5.14

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: -1.12

References

1. Zhang M, Yang XY, Tang W, Groeneveld TW, He PL, Zhu FH, Li J, Lu W, Blom AM, Zuo JP, Nan FJ..  (2012)  Discovery and Structural Modification of 1-Phenyl-3-(1-phenylethyl)urea Derivatives as Inhibitors of Complement.,  3  (4): [PMID:24900471] [10.1021/ml300005w]

2. Cheng KJ,Hsieh CM,Nepali K,Liou JP.  (2020)  Ocular Disease Therapeutics: Design and Delivery of Drugs for Diseases of the Eye.,  63  (19.0): [PMID:32482069] [10.1021/acs.jmedchem.9b01033]

Source

Source(1):

• Scientific Literature