ID: ALA4560445

Max Phase: Preclinical

Molecular Formula: C67H111N13O19S2

Molecular Weight: 1466.83

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)NCC(=O)N[C@@H](CSCC(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)N(C)CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O

Standard InChI:  InChI=1S/C67H111N13O19S2/c1-4-45(2)61-66(95)76-48(27-28-53(68)82)63(92)77-50(39-54(69)83)64(93)78-51(42-100-37-19-21-57(86)74-49(65(94)79-61)38-46-23-25-47(81)26-24-46)62(91)73-40-58(87)75-52(67(96)80(3)41-55(70)84)43-101-44-59(88)72-30-32-98-34-36-99-35-33-97-31-29-71-56(85)20-17-15-13-11-9-7-5-6-8-10-12-14-16-18-22-60(89)90/h23-26,45,48-52,61,81H,4-22,27-44H2,1-3H3,(H2,68,82)(H2,69,83)(H2,70,84)(H,71,85)(H,72,88)(H,73,91)(H,74,86)(H,75,87)(H,76,95)(H,77,92)(H,78,93)(H,79,94)(H,89,90)/t45-,48-,49-,50-,51-,52-,61-/m0/s1

Standard InChI Key:  XJTPPYADCNENDS-JSNGHHEFSA-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: 1466.83

Molecular Weight (Monoisotopic): 1465.7561

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. Pflimlin E, Zhou Z, Amso Z, Fu Q, Lee C, Muppiddi A, Joseph SB, Nguyen-Tran V, Shen W..  (2020)  Engineering a Potent, Long-Acting, and Periphery-Restricted Oxytocin Receptor Agonist with Anorexigenic and Body Weight Reducing Effects.,  63  (1): [PMID:31850759] [10.1021/acs.jmedchem.9b01862]

Source

Source(1):

• Scientific Literature