ID: ALA4534768

Max Phase: Preclinical

Molecular Formula: C85H118F12N16O20

Molecular Weight: 1456.87

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+](C)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.O=C([O-])C(F)(F)F

Standard InChI:  InChI=1S/C77H114N16O12.4C2HF3O2/c1-10-51(4)66(70(99)88-59(72(101)102)48-50(2)3)89-68(97)58(49-52-34-36-53(94)37-35-52)87-69(98)62-30-23-43-93(62)71(100)57(27-22-38-83-73(79)80)86-67(96)56(78)26-21-39-84-74(81)90-75(103)85-41-45-105-47-46-104-44-40-82-65(95)33-15-12-20-42-92-61-29-19-17-25-55(61)77(7,8)64(92)32-14-11-13-31-63-76(5,6)54-24-16-18-28-60(54)91(63)9;4*3-2(4,5)1(6)7/h11,13-14,16-19,24-25,28-29,31-32,34-37,50-51,56-59,62,66H,10,12,15,20-23,26-27,30,33,38-49,78H2,1-9H3,(H14-,79,80,81,82,83,84,85,86,87,88,89,90,94,95,96,97,98,99,101,102,103);4*(H,6,7)/t51-,56-,57-,58-,59-,62-,66-;;;;/m0..../s1

Standard InChI Key:  ASLFEYYVCFLUPC-OXMRCNJYSA-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: 1456.87

Molecular Weight (Monoisotopic): 1455.8875

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