ID: ALA3229634

Max Phase: Preclinical

Molecular Formula: C47H73N11O12S2

Molecular Weight: 1048.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC(CC)(CC)SSC[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/C47H73N11O12S2/c1-7-26(6)39-45(69)53-29(16-17-35(48)60)41(65)54-32(21-36(49)61)42(66)56-33(46(70)58-18-10-11-34(58)44(68)55-30(19-25(4)5)40(64)51-23-37(50)62)24-71-72-47(8-2,9-3)22-38(63)52-31(43(67)57-39)20-27-12-14-28(59)15-13-27/h12-15,25-26,29-34,39,59H,7-11,16-24H2,1-6H3,(H2,48,60)(H2,49,61)(H2,50,62)(H,51,64)(H,52,63)(H,53,69)(H,54,65)(H,55,68)(H,56,66)(H,57,67)/t26-,29-,30-,31-,32-,33-,34-,39-/m0/s1

Standard InChI Key:  ORCMOWGQBHLIHI-IHJZLXGESA-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: 1048.30

Molecular Weight (Monoisotopic): 1047.4882

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

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QED Weighted:

Np Likeness Score:

References

1. Lowbridge J, Manning M, Seto J, Haldar J, Sawyer WH..  (1979)  Synthetic antagonists of in vivo responses by the rat uterus to oxytocin.,  22  (5): [PMID:458806] [10.1021/jm00191a019]

2. Hruby VJ, Deb KK, Yamamoto DM, Hadley ME, Chan WY..  (1979)  [1-Penicillamine,2-leucine]oxytocin. Synthesis and pharmacological and conformational studies of a potent peptide hormone inhibitor.,  22  (1): [PMID:423185] [10.1021/jm00187a002]

Source

Source(1):

• Scientific Literature