ID: ALA3355725

Max Phase: Preclinical

Molecular Formula: C30H40FN5O6

Molecular Weight: 585.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)c1ccc([18F])cc1)C(N)=O

Standard InChI:  InChI=1S/C30H40FN5O6/c1-19(2)16-22(18-26(37)36-42)29(40)35-25(17-20-8-4-3-5-9-20)30(41)34-24(27(32)38)10-6-7-15-33-28(39)21-11-13-23(31)14-12-21/h3-5,8-9,11-14,19,22,24-25,42H,6-7,10,15-18H2,1-2H3,(H2,32,38)(H,33,39)(H,34,41)(H,35,40)(H,36,37)/t22-,24+,25+/m1/s1/i31-1

Standard InChI Key:  CHCWPXOCMTZBSY-DYXZSKKVSA-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: 585.68

Molecular Weight (Monoisotopic): 585.2963

AlogP: 1.98

#Rotatable Bonds: 17

Polar Surface Area: 179.72

Molecular Species: NEUTRAL

HBA: 6

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.90

CX Basic pKa:

CX LogP: 1.97

CX LogD: 1.96

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.09

Np Likeness Score: -0.33

References

1. Matusiak N, Castelli R, Tuin AW, Overkleeft HS, Wisastra R, Dekker FJ, Prély LM, Bischoff R, van Waarde A, Dierckx RA, Elsinga PH..  (2015)  A dual inhibitor of matrix metalloproteinases and a disintegrin and metalloproteinases, [¹⁸F]FB-ML5, as a molecular probe for non-invasive MMP/ADAM-targeted imaging.,  23  (1): [PMID:25438884] [10.1016/j.bmc.2014.11.013]

Source

Source(1):

• Scientific Literature