ID: ALA3273605

Max Phase: Preclinical

Molecular Formula: C44H68N12O12S2

Molecular Weight: 1021.23

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSCC[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/C44H68N12O12S2/c1-5-23(4)36-43(67)50-27(12-13-33(46)58)39(63)53-31(19-34(47)59)40(64)51-28(44(68)56-15-6-7-32(56)42(66)54-29(17-22(2)3)38(62)49-20-35(48)60)14-16-69-70-21-26(45)37(61)52-30(41(65)55-36)18-24-8-10-25(57)11-9-24/h8-11,22-23,26-32,36,57H,5-7,12-21,45H2,1-4H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,62)(H,50,67)(H,51,64)(H,52,61)(H,53,63)(H,54,66)(H,55,65)/t23-,26-,27-,28-,29-,30-,31-,32-,36-/m0/s1

Standard InChI Key:  OTYFJKBOJVDNTA-CKNUHMDMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1021.23

Molecular Weight (Monoisotopic): 1020.4521

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. Smith CW, Ferger MF..  (1976)  Synthesis and some pharmacological properties of five analogs of oxytocin having L-homocysteine in position 6.,  19  (2): [PMID:1249804] [10.1021/jm00224a010]

Source

Source(1):

• Scientific Literature