ID: ALA4584647

Max Phase: Preclinical

Molecular Formula: C86H123F9N16O21S

Molecular Weight: 1578.00

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)NC(=O)NCCOCCOCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C80H120N16O15S.3C2HF3O2/c1-9-54(4)69(73(102)91-62(75(104)105)51-53(2)3)92-71(100)61(52-55-35-37-56(97)38-36-55)90-72(101)65-31-24-45-96(65)74(103)60(28-23-39-86-76(82)83)89-70(99)59(81)27-22-40-87-77(84)93-78(106)88-42-47-111-49-48-110-46-41-85-68(98)34-14-11-19-43-94-63-29-17-15-25-57(63)79(5,6)66(94)32-12-10-13-33-67-80(7,8)58-26-16-18-30-64(58)95(67)44-20-21-50-112(107,108)109;3*3-2(4,5)1(6)7/h10,12-13,15-18,25-26,29-30,32-33,35-38,53-54,59-62,65,69H,9,11,14,19-24,27-28,31,34,39-52,81H2,1-8H3,(H15-,82,83,84,85,86,87,88,89,90,91,92,93,97,98,99,100,101,102,104,105,106,107,108,109);3*(H,6,7)/t54-,59-,60-,61-,62-,65-,69-;;;/m0.../s1

Standard InChI Key:  PVODOADZRYKVKG-YIWAXAKFSA-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: 1578.00

Molecular Weight (Monoisotopic): 1576.8840

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. Keller M, Mahuroof SA, Hong Yee V, Carpenter J, Schindler L, Littmann T, Pegoli A, Hübner H, Bernhardt G, Gmeiner P, Holliday ND..  (2020)  Fluorescence Labeling of Neurotensin(8-13) via Arginine Residues Gives Molecular Tools with High Receptor Affinity.,  11  (1): [PMID:31938457] [10.1021/acsmedchemlett.9b00462]

Source

Source(1):

• Scientific Literature