ID: ALA3086354

Max Phase: Preclinical

Molecular Formula: C49H80FN13O13

Molecular Weight: 1078.25

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NNC(=O)[C@@H](N)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[18F])nn1)C(C)(C)C)C(=O)O

Standard InChI:  InChI=1S/C49H80FN13O13/c1-26(2)21-34(48(74)75)56-45(72)40(49(3,4)5)57-43(70)33(22-27-14-16-29(65)17-15-27)55-44(71)35-13-10-20-62(35)46(73)32(12-7-9-19-52)54-42(69)31(11-6-8-18-51)59-60-41(68)30(53)23-28-24-63(61-58-28)47-37(50)39(67)38(66)36(25-64)76-47/h14-17,24,26,30-40,47,59,64-67H,6-13,18-23,25,51-53H2,1-5H3,(H,54,69)(H,55,71)(H,56,72)(H,57,70)(H,60,68)(H,74,75)/t30-,31-,32-,33-,34-,35-,36+,37+,38+,39+,40+,47+/m0/s1/i50-1

Standard InChI Key:  MDDPXKZMRLVQMQ-CGQMVZIESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1078.25

Molecular Weight (Monoisotopic): 1077.5983

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Lang C, Maschauer S, Hübner H, Gmeiner P, Prante O..  (2013)  Synthesis and evaluation of a (18)F-labeled diarylpyrazole glycoconjugate for the imaging of NTS1-positive tumors.,  56  (22): [PMID:24160350] [10.1021/jm401491e]

Source

Source(1):

• Scientific Literature