ID: ALA1223751

Max Phase: Preclinical

Molecular Formula: C25H32ClN3O3

Molecular Weight: 458.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1

Standard InChI:  InChI=1S/C25H32ClN3O3/c1-5-31-22-10-12-23(13-11-22)32-17-21(30)15-28(4)16-24-18(2)27-29(19(24)3)14-20-8-6-7-9-25(20)26/h6-13,21,30H,5,14-17H2,1-4H3

Standard InChI Key:  UOKIJOWYTBNPIM-UHFFFAOYSA-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: 458.00

Molecular Weight (Monoisotopic): 457.2132

AlogP: 4.47

#Rotatable Bonds: 11

Polar Surface Area: 59.75

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.57

CX LogP: 4.21

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -1.92

References

1. Joce C, Stahl JA, Shridhar M, Hutchinson MR, Watkins LR, Fedichev PO, Yin H..  (2010)  Application of a novel in silico high-throughput screen to identify selective inhibitors for protein-protein interactions.,  20  (18): [PMID:20709548] [10.1016/j.bmcl.2010.07.103]

2. Chavez SA, Martinko AJ, Lau C, Pham MN, Cheng K, Bevan DE, Mollnes TE, Yin H..  (2011)  Development of β-amino alcohol derivatives that inhibit Toll-like receptor 4 mediated inflammatory response as potential antiseptics.,  54  (13): [PMID:21591694] [10.1021/jm2003365]

3. Xu Y, Chen S, Cao Y, Zhou P, Chen Z, Cheng K..  (2018)  Discovery of novel small molecule TLR4 inhibitors as potent anti-inflammatory agents.,  154  [PMID:29807331] [10.1016/j.ejmech.2018.05.033]

Source

Source(1):

• Scientific Literature