ID: ALA3273606

Max Phase: Preclinical

Molecular Formula: C45H70N12O12S2

Molecular Weight: 1035.26

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CCSSCC[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/C45H70N12O12S2/c1-5-24(4)37-44(68)51-28(12-13-34(47)59)40(64)54-32(21-35(48)60)41(65)52-29(45(69)57-16-6-7-33(57)43(67)55-30(19-23(2)3)39(63)50-22-36(49)61)15-18-71-70-17-14-27(46)38(62)53-31(42(66)56-37)20-25-8-10-26(58)11-9-25/h8-11,23-24,27-33,37,58H,5-7,12-22,46H2,1-4H3,(H2,47,59)(H2,48,60)(H2,49,61)(H,50,63)(H,51,68)(H,52,65)(H,53,62)(H,54,64)(H,55,67)(H,56,66)/t24-,27-,28-,29-,30-,31-,32-,33-,37-/m0/s1

Standard InChI Key:  LYMTYPYAMGKBID-XTDTXPIQSA-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: 1035.26

Molecular Weight (Monoisotopic): 1034.4678

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