ID: ALA192965

Max Phase: Preclinical

Molecular Formula: C16H23NO3

Molecular Weight: 277.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Cc1ccc([C@@H](C)C(=O)N[C@H](C)C(=O)O)cc1

Standard InChI:  InChI=1S/C16H23NO3/c1-10(2)9-13-5-7-14(8-6-13)11(3)15(18)17-12(4)16(19)20/h5-8,10-12H,9H2,1-4H3,(H,17,18)(H,19,20)/t11-,12-/m1/s1

Standard InChI Key:  PHTJCAIHAGIVHT-VXGBXAGGSA-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: 277.36

Molecular Weight (Monoisotopic): 277.1678

AlogP: 2.58

#Rotatable Bonds: 6

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.95

CX Basic pKa:

CX LogP: 3.31

CX LogD: 0.12

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.84

Np Likeness Score: -0.29

References

1. Allegretti M, Bertini R, Cesta MC, Bizzarri C, Di Bitondo R, Di Cioccio V, Galliera E, Berdini V, Topai A, Zampella G, Russo V, Di Bello N, Nano G, Nicolini L, Locati M, Fantucci P, Florio S, Colotta F..  (2005)  2-Arylpropionic CXC chemokine receptor 1 (CXCR1) ligands as novel noncompetitive CXCL8 inhibitors.,  48  (13): [PMID:15974585] [10.1021/jm049082i]

2. Aureli L, Cruciani G, Cesta MC, Anacardio R, De Simone L, Moriconi A..  (2005)  Predicting human serum albumin affinity of interleukin-8 (CXCL8) inhibitors by 3D-QSPR approach.,  48  (7): [PMID:15801837] [10.1021/jm049227l]

Source

Source(1):

• Scientific Literature