ID: ALA2204196

Max Phase: Preclinical

Molecular Formula: C22H30N2O3

Molecular Weight: 370.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(NC(=O)N[C@@H](C)c2ccccc2)cc1OCCCC(C)C

Standard InChI:  InChI=1S/C22H30N2O3/c1-16(2)9-8-14-27-21-15-19(12-13-20(21)26-4)24-22(25)23-17(3)18-10-6-5-7-11-18/h5-7,10-13,15-17H,8-9,14H2,1-4H3,(H2,23,24,25)/t17-/m0/s1

Standard InChI Key:  SGILLUBNDPLABH-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: 5.39

#Rotatable Bonds: 9

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: 4.98

CX LogD: 4.98

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.58

Np Likeness Score: -1.04

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