ID: ALA3273609

Max Phase: Preclinical

Molecular Formula: C45H69N11O12S2

Molecular Weight: 1020.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSSCC[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/C45H69N11O12S2/c1-5-25(4)38-44(67)51-28(14-15-34(46)58)40(63)53-32(22-35(47)59)41(64)52-29(45(68)56-17-6-8-33(56)43(66)54-30(20-24(2)3)39(62)49-23-36(48)60)16-19-70-69-18-7-9-37(61)50-31(42(65)55-38)21-26-10-12-27(57)13-11-26/h10-13,24-25,28-33,38,57H,5-9,14-23H2,1-4H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,62)(H,50,61)(H,51,67)(H,52,64)(H,53,63)(H,54,66)(H,55,65)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1

Standard InChI Key:  MUUXCSWXRNBSBD-DTRKZRJBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1020.25

Molecular Weight (Monoisotopic): 1019.4569

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