ID: ALA4520203

Max Phase: Preclinical

Molecular Formula: C98H150N24O26S4

Molecular Weight: 2208.69

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSCCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N2)C(=O)NCC(N)=O)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/C98H150N24O26S4/c1-5-55(3)83-95(145)113-63(35-37-73(99)125)87(137)115-67(49-75(101)127)89(139)117-69(53-151-149-45-39-81(133)109-65(91(141)119-83)47-57-27-31-59(123)32-28-57)97(147)121-43-19-23-71(121)93(143)111-61(85(135)107-51-77(103)129)21-15-17-41-105-79(131)25-13-11-9-7-8-10-12-14-26-80(132)106-42-18-16-22-62(86(136)108-52-78(104)130)112-94(144)72-24-20-44-122(72)98(148)70-54-152-150-46-40-82(134)110-66(48-58-29-33-60(124)34-30-58)92(142)120-84(56(4)6-2)96(146)114-64(36-38-74(100)126)88(138)116-68(50-76(102)128)90(140)118-70/h27-34,55-56,61-72,83-84,123-124H,5-26,35-54H2,1-4H3,(H2,99,125)(H2,100,126)(H2,101,127)(H2,102,128)(H2,103,129)(H2,104,130)(H,105,131)(H,106,132)(H,107,135)(H,108,136)(H,109,133)(H,110,134)(H,111,143)(H,112,144)(H,113,145)(H,114,146)(H,115,137)(H,116,138)(H,117,139)(H,118,140)(H,119,141)(H,120,142)/t55-,56-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,83-,84-/m0/s1

Standard InChI Key:  CPTUTJZVYORMNV-JBONBVPKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2208.69

Molecular Weight (Monoisotopic): 2207.0036

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. Busnelli M, Kleinau G, Muttenthaler M, Stoev S, Manning M, Bibic L, Howell LA, McCormick PJ, Di Lascio S, Braida D, Sala M, Rovati GE, Bellini T, Chini B..  (2016)  Design and Characterization of Superpotent Bivalent Ligands Targeting Oxytocin Receptor Dimers via a Channel-Like Structure.,  59  (15): [PMID:27420737] [10.1021/acs.jmedchem.6b00564]

Source

Source(1):

• Scientific Literature