ID: ALA3229641

Max Phase: Preclinical

Molecular Formula: C47H67N15O12S2

Molecular Weight: 1098.28

Molecule Type: Protein

Representations

Canonical SMILES:  COc1ccc(C[C@@H]2NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1

Standard InChI:  InChI=1S/C47H67N15O12S2/c1-74-27-13-11-26(12-14-27)20-31-43(70)59-32(19-25-7-3-2-4-8-25)42(69)56-30(15-16-36(49)63)41(68)60-33(21-37(50)64)44(71)61-34(24-76-75-23-28(48)39(66)58-31)46(73)62-18-6-10-35(62)45(72)57-29(9-5-17-54-47(52)53)40(67)55-22-38(51)65/h2-4,7-8,11-14,28-35H,5-6,9-10,15-24,48H2,1H3,(H2,49,63)(H2,50,64)(H2,51,65)(H,55,67)(H,56,69)(H,57,72)(H,58,66)(H,59,70)(H,60,68)(H,61,71)(H4,52,53,54)/t28-,29-,30-,31-,32-,33-,34-,35-/m0/s1

Standard InChI Key:  SBEJNRRJIUNGOZ-DZCXQCEKSA-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: 1098.28

Molecular Weight (Monoisotopic): 1097.4535

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. Bankowski K, Manning M, Haldar J, Sawyer WH..  (1978)  Design of potent antagonists of the vasopressor response to arginine-vasopressin.,  21  (9): [PMID:722751] [10.1021/jm00207a002]

Source

Source(1):

• Scientific Literature