ID: ALA5266871

Max Phase: Preclinical

Molecular Formula: C45H69N13O13

Molecular Weight: 1000.12

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CCC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O

Standard InChI:  InChI=1S/C45H69N13O13/c1-5-23(4)37-44(70)52-27(13-14-33(47)60)40(66)54-30(19-34(48)61)41(67)56-31(45(71)58-16-6-7-32(58)43(69)55-28(17-22(2)3)39(65)51-21-35(49)62)20-50-36(63)15-12-26(46)38(64)53-29(42(68)57-37)18-24-8-10-25(59)11-9-24/h8-11,22-23,26-32,37,59H,5-7,12-21,46H2,1-4H3,(H2,47,60)(H2,48,61)(H2,49,62)(H,50,63)(H,51,65)(H,52,70)(H,53,64)(H,54,66)(H,55,69)(H,56,67)(H,57,68)/t23-,26-,27-,28-,29-,30-,31-,32-,37-/m0/s1

Standard InChI Key:  JMZZFTOXWLKHFU-GIISNQDKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1000.12

Molecular Weight (Monoisotopic): 999.5138

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. Szabó LZ, Tanguturi P, Goodman HJ, Sprőber S, Liu C, Al-Obeidi F, Bartlett MJ, Falk T, Kumirov VK, Heien ML, Streicher JM, Polt R..  (2023)  Structure-Based Design of Glycosylated Oxytocin Analogues with Improved Selectivity and Antinociceptive Activity.,  14  (2.0): [PMID:36793431] [10.1021/acsmedchemlett.2c00455]

Source

Source(1):

• Scientific Literature