ID: ALA5280014

Max Phase: Preclinical

Molecular Formula: C49H75N13O19

Molecular Weight: 1150.21

Representations

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

Standard InChI:  InChI=1S/C49H75N13O19/c1-5-21(2)35-45(77)55-25(12-13-32(51)65)41(73)57-27(17-33(52)66)42(74)58-28(18-54-34(67)16-24(50)40(72)56-26(43(75)60-35)15-22-8-10-23(64)11-9-22)46(78)62-14-6-7-30(62)44(76)61-49(3,4)48(79)59-29(39(53)71)20-80-47-38(70)37(69)36(68)31(19-63)81-47/h8-11,21,24-31,35-38,47,63-64,68-70H,5-7,12-20,50H2,1-4H3,(H2,51,65)(H2,52,66)(H2,53,71)(H,54,67)(H,55,77)(H,56,72)(H,57,73)(H,58,74)(H,59,79)(H,60,75)(H,61,76)/t21-,24-,25-,26-,27-,28-,29+,30-,31+,35-,36+,37-,38+,47+/m0/s1

Standard InChI Key:  WISINZIAGARNKE-OZNHISJWSA-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: 1150.21

Molecular Weight (Monoisotopic): 1149.5302

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