ID: ALA4589487

Max Phase: Preclinical

Molecular Formula: C63H103N13O16S2

Molecular Weight: 1362.73

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CSC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[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/C63H103N13O16S2/c1-4-5-6-7-8-9-10-11-12-13-14-18-54(81)67-26-29-91-31-32-92-30-27-68-56(83)40-94-38-48-61(88)71-44(24-25-51(64)78)58(85)72-47(36-52(65)79)60(87)75-49(39-93-33-16-19-55(82)70-46(59(86)74-48)35-42-20-22-43(77)23-21-42)63(90)76-28-15-17-50(76)62(89)73-45(34-41(2)3)57(84)69-37-53(66)80/h20-23,41,44-50,77H,4-19,24-40H2,1-3H3,(H2,64,78)(H2,65,79)(H2,66,80)(H,67,81)(H,68,83)(H,69,84)(H,70,82)(H,71,88)(H,72,85)(H,73,89)(H,74,86)(H,75,87)/t44-,45-,46-,47-,48-,49-,50-/m0/s1

Standard InChI Key:  KMCIQFWUAHRWSM-OLLPCQKTSA-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: 1362.73

Molecular Weight (Monoisotopic): 1361.7087

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