ID: ALA5273426

Max Phase: Preclinical

Molecular Formula: C57H89N13O24

Molecular Weight: 1340.41

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)N[C@@H](CC(C)C)C(=O)N[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[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/C57H89N13O24/c1-5-24(4)40-54(89)63-28(12-13-37(59)74)49(84)65-31(18-38(60)75)51(86)67-32(19-62-39(76)17-27(58)48(83)64-30(52(87)69-40)16-25-8-10-26(73)11-9-25)55(90)70-14-6-7-34(70)53(88)66-29(15-23(2)3)50(85)68-33(47(61)82)22-91-56-45(81)43(79)46(36(21-72)93-56)94-57-44(80)42(78)41(77)35(20-71)92-57/h8-11,23-24,27-36,40-46,56-57,71-73,77-81H,5-7,12-22,58H2,1-4H3,(H2,59,74)(H2,60,75)(H2,61,82)(H,62,76)(H,63,89)(H,64,83)(H,65,84)(H,66,88)(H,67,86)(H,68,85)(H,69,87)/t24-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36+,40-,41-,42-,43+,44+,45+,46+,56+,57-/m0/s1

Standard InChI Key:  WCVRDIJJNBXNRE-ATJWKKCCSA-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: 1340.41

Molecular Weight (Monoisotopic): 1339.6143

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