ID: ALA3229636

Max Phase: Preclinical

Molecular Formula: C48H73N11O12S2

Molecular Weight: 1060.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC2(CCCCC2)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/C48H73N11O12S2/c1-5-27(4)40-46(70)54-30(15-16-36(49)61)42(66)55-33(22-37(50)62)43(67)57-34(47(71)59-19-9-10-35(59)45(69)56-31(20-26(2)3)41(65)52-24-38(51)63)25-72-73-48(17-7-6-8-18-48)23-39(64)53-32(44(68)58-40)21-28-11-13-29(60)14-12-28/h11-14,26-27,30-35,40,60H,5-10,15-25H2,1-4H3,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,64)(H,54,70)(H,55,66)(H,56,69)(H,57,67)(H,58,68)/t27-,30-,31-,32-,33-,34-,35-,40-/m0/s1

Standard InChI Key:  XVHKLYUECKAVIL-SZQHDTAUSA-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: 1060.31

Molecular Weight (Monoisotopic): 1059.4882

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. 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]

3. Manning M, Lowbridge J, Seto J, Haldar J, Sawyer WH..  (1978)  [1-Deaminopenicillamine,4-threonine]oxytocin, a potent inhibitor of oxytocin.,  21  (2): [PMID:621712] [10.1021/jm00200a007]

Source

Source(1):

• Scientific Literature