ID: ALA2418935

Max Phase: Preclinical

Molecular Formula: C33H47N5O4

Molecular Weight: 577.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)cc(CC(=O)N2CCC(CCCC3CCN(c4ccc(C(=O)NC(C(N)=O)C(C)O)cn4)CC3)CC2)c1

Standard InChI:  InChI=1S/C33H47N5O4/c1-22-17-23(2)19-27(18-22)20-30(40)38-15-11-26(12-16-38)6-4-5-25-9-13-37(14-10-25)29-8-7-28(21-35-29)33(42)36-31(24(3)39)32(34)41/h7-8,17-19,21,24-26,31,39H,4-6,9-16,20H2,1-3H3,(H2,34,41)(H,36,42)

Standard InChI Key:  QKLWNZWMNLYMPC-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: 577.77

Molecular Weight (Monoisotopic): 577.3628

AlogP: 3.53

#Rotatable Bonds: 11

Polar Surface Area: 128.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.87

CX LogP: 3.68

CX LogD: 3.67

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.37

Np Likeness Score: -1.02

References

1. Norman DD, Ibezim A, Scott WE, White S, Parrill AL, Baker DL..  (2013)  Autotaxin inhibition: development and application of computational tools to identify site-selective lead compounds.,  21  (17): [PMID:23816044] [10.1016/j.bmc.2013.05.061]

Source

Source(1):

• Scientific Literature