ID: ALA3355724

Max Phase: Preclinical

Molecular Formula: C37H43F2N5O7

Molecular Weight: 707.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](CC(=O)NOC(=O)c1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(N)=O

Standard InChI:  InChI=1S/C37H43F2N5O7/c1-23(2)20-27(22-32(45)44-51-37(50)26-13-17-29(39)18-14-26)35(48)43-31(21-24-8-4-3-5-9-24)36(49)42-30(33(40)46)10-6-7-19-41-34(47)25-11-15-28(38)16-12-25/h3-5,8-9,11-18,23,27,30-31H,6-7,10,19-22H2,1-2H3,(H2,40,46)(H,41,47)(H,42,49)(H,43,48)(H,44,45)/t27-,30+,31+/m1/s1

Standard InChI Key:  KFGQNXFUJFZCKJ-RDAHNBDFSA-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: 707.78

Molecular Weight (Monoisotopic): 707.3131

AlogP: 3.50

#Rotatable Bonds: 18

Polar Surface Area: 185.79

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.24

CX Basic pKa:

CX LogP: 4.31

CX LogD: 4.31

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.10

Np Likeness Score: -0.35

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