ID: ALA4210786

Max Phase: Preclinical

Molecular Formula: C85H141N27O20

Molecular Weight: 1861.23

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@](C)(NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)c1c[nH]cn1)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O

Standard InChI:  InChI=1S/C85H141N27O20/c1-9-85(8,111-76(128)62-39-50(115)43-112(62)78(130)61(44-113)107-74(126)60-42-95-45-98-60)80(132)108-57(38-49-29-34-94-35-30-49)71(123)104-56(37-48-22-14-11-15-23-48)70(122)106-59(41-83(3,4)5)73(125)105-58(40-64(88)117)72(124)100-53(24-16-17-31-86)75(127)110-84(6,7)79(131)109-65(46(2)114)77(129)102-52(26-19-33-97-82(92)93)67(119)101-54(27-28-63(87)116)69(121)99-51(25-18-32-96-81(90)91)68(120)103-55(66(89)118)36-47-20-12-10-13-21-47/h29-30,34-35,42,45-48,50-59,61-62,65,113-115H,9-28,31-33,36-41,43-44,86H2,1-8H3,(H2,87,116)(H2,88,117)(H2,89,118)(H,95,98)(H,99,121)(H,100,124)(H,101,119)(H,102,129)(H,103,120)(H,104,123)(H,105,125)(H,106,122)(H,107,126)(H,108,132)(H,109,131)(H,110,127)(H,111,128)(H4,90,91,96)(H4,92,93,97)/t46-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,61+,62-,65+,85+/m1/s1

Standard InChI Key:  XSWVCJPBSYFGDH-SGUWVVKZSA-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: 1861.23

Molecular Weight (Monoisotopic): 1860.0846

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. Nishizawa N, Niida A, Adachi Y, Kanematsu-Yamaki Y, Masuda Y, Kumano S, Yokoyama K, Noguchi Y, Asakawa T, Hirabayashi H, Amano N, Takekawa S, Ohtaki T, Asami T..  (2017)  Highly potent antiobesity effect of a short-length peptide YY analog in mice.,  25  (20): [PMID:28917449] [10.1016/j.bmc.2017.08.044]

2. Niida A, Kanematsu-Yamaki Y, Asakawa T, Ishimura Y, Fujita H, Matsumiya K, Nishizawa N, Adachi Y, Mochida T, Tsuchimori K, Yoneyama-Hirozane M, Sakamoto J, Hirabayashi H, Fukui H, Takekawa S, Asami T..  (2018)  Antiobesity and emetic effects of a short-length peptide YY analog and its PEGylated and alkylated derivatives.,  26  (3): [PMID:29279243] [10.1016/j.bmc.2017.12.014]

Source

Source(1):

• Scientific Literature