ID: ALA583102

Max Phase: Preclinical

Molecular Formula: C60H81N13O14S2

Molecular Weight: 1272.52

Molecule Type: Protein

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(N)=O

Standard InChI:  InChI=1S/C60H81N13O14S2/c1-35(2)25-43(55(82)67-41(52(62)79)21-23-88-4)66-49(74)33-64-59(86)48(28-38-19-13-8-14-20-38)73(3)60(87)47(27-37-17-11-7-12-18-37)72-56(83)44(26-36-15-9-6-10-16-36)69-58(85)46(31-51(77)78)71-57(84)45(29-39-32-63-34-65-39)70-54(81)42(22-24-89-5)68-53(80)40(61)30-50(75)76/h6-20,32,34-35,40-48H,21-31,33,61H2,1-5H3,(H2,62,79)(H,63,65)(H,64,86)(H,66,74)(H,67,82)(H,68,80)(H,69,85)(H,70,81)(H,71,84)(H,72,83)(H,75,76)(H,77,78)/t40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1

Standard InChI Key:  FWEMQPXASKKIMV-UILVTTEASA-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: 1272.52

Molecular Weight (Monoisotopic): 1271.5467

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. Malherbe P, Kratzeisen C, Marcuz A, Zenner MT, Nettekoven MH, Ratni H, Wettstein JG, Bissantz C..  (2009)  Identification of a critical residue in the transmembrane domain 2 of tachykinin neurokinin 3 receptor affecting the dissociation kinetics and antagonism mode of osanetant (SR 142801) and piperidine-based structures.,  52  (22): [PMID:19817444] [10.1021/jm900948q]

2. Bissantz C, Bohnert C, Hoffmann T, Marcuz A, Schnider P, Malherbe P..  (2012)  Identification of a crucial amino acid in the helix position 6.51 of human tachykinin neurokinin 1 and 3 receptors contributing to the insurmountable mode of antagonism by dual NK₁/NK₃ antagonists.,  55  (11): [PMID:22574973] [10.1021/jm2017072]

3. Misu R, Noguchi T, Ohno H, Oishi S, Fujii N..  (2013)  Structure-activity relationship study of tachykinin peptides for the development of novel neurokinin-3 receptor selective agonists.,  21  (8): [PMID:23473945] [10.1016/j.bmc.2013.01.036]

4. Misu R, Oishi S, Yamada A, Yamamura T, Matsuda F, Yamamoto K, Noguchi T, Ohno H, Okamura H, Ohkura S, Fujii N..  (2014)  Development of novel neurokinin 3 receptor (NK3R) selective agonists with resistance to proteolytic degradation.,  57  (20): [PMID:25247671] [10.1021/jm500771w]

Source

Source(1):

• Scientific Literature