ID: ALA4550811

Max Phase: Preclinical

Molecular Formula: C44H67N11O12S2

Molecular Weight: 1006.22

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)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](CSCC(N)=O)NC1=O

Standard InChI:  InChI=1S/C44H67N11O12S2/c1-5-24(4)37-43(66)52-30(20-69-22-35(47)59)41(64)50-29(18-33(45)57)39(62)53-31(21-68-15-7-9-36(60)49-28(40(63)54-37)17-25-10-12-26(56)13-11-25)44(67)55-14-6-8-32(55)42(65)51-27(16-23(2)3)38(61)48-19-34(46)58/h10-13,23-24,27-32,37,56H,5-9,14-22H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,60)(H,50,64)(H,51,65)(H,52,66)(H,53,62)(H,54,63)/t24-,27-,28-,29-,30-,31-,32-,37-/m0/s1

Standard InChI Key:  UPMFUNZRDWWIPZ-VNHOCEMUSA-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: 1006.22

Molecular Weight (Monoisotopic): 1005.4412

AlogP:

#Rotatable Bonds:

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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