ID: ALA216061

Max Phase: Preclinical

Molecular Formula: C49H71N13O10

Molecular Weight: 1002.19

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C49H71N13O10/c1-6-29(4)41(46(69)58-36(24-32-25-53-27-55-32)47(70)62-21-11-15-38(62)44(67)59-37(48(71)72)23-30-12-8-7-9-13-30)61-43(66)35(22-31-16-18-33(63)19-17-31)57-45(68)40(28(2)3)60-42(65)34(56-39(64)26-52-5)14-10-20-54-49(50)51/h7-9,12-13,16-19,25,27-29,34-38,40-41,52,63H,6,10-11,14-15,20-24,26H2,1-5H3,(H,53,55)(H,56,64)(H,57,68)(H,58,69)(H,59,67)(H,60,65)(H,61,66)(H,71,72)(H4,50,51,54)/t29-,34-,35-,36-,37-,38-,40-,41-/m0/s1

Standard InChI Key:  WCYZYYURIHACQW-KOTWUFNXSA-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: 1002.19

Molecular Weight (Monoisotopic): 1001.5447

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. Samanen J, Cash T, Narindray D, Brandeis E, Yellin T, Regoli D..  (1989)  The role of position 4 in angiotensin II antagonism: a structure-activity study.,  32  (6): [PMID:2724307] [10.1021/jm00126a037]

2. Weinstock J, Keenan RM, Samanen J, Hempel J, Finkelstein JA, Franz RG, Gaitanopoulos DE, Girard GR, Gleason JG, Hill DT..  (1991)  1-(carboxybenzyl)imidazole-5-acrylic acids: potent and selective angiotensin II receptor antagonists.,  34  (4): [PMID:2016730] [10.1021/jm00108a043]

3. Samanen J, Cash T, Narindray D, Brandeis E, Adams W, Weideman H, Yellin T, Regoli D..  (1991)  An investigation of angiotensin II agonist and antagonist analogues with 5,5-dimethylthiazolidine-4-carboxylic acid and other constrained amino acids.,  34  (10): [PMID:1920354] [10.1021/jm00114a012]

4. Matsoukas JM, Agelis G, Hondrelis J, Yamdagni R, Wu Q, Ganter R, Smith JR, Moore D, Moore GJ..  (1993)  Synthesis and biological activities of angiotensin II, Sarilesin, and Sarmesin analogues containing Aze or Pip at position 7.,  36  (7): [PMID:8464045] [10.1021/jm00059a016]

5. Georgsson J, Sköld C, Plouffe B, Lindeberg G, Botros M, Larhed M, Nyberg F, Gallo-Payet N, Gogoll A, Karlén A, Hallberg A..  (2005)  Angiotensin II pseudopeptides containing 1,3,5-trisubstituted benzene scaffolds with high AT2 receptor affinity.,  48  (21): [PMID:16220978] [10.1021/jm050280z]

6. Stachowiak K, Khosla MC, Plucinska K, Khairallah PA, Bumpus FM..  (1979)  Synthesis of angiotensin II analogues by incorporating beta-homotyrosine or beta-homoisoleucine residues.,  22  (9): [PMID:490561] [10.1021/jm00195a025]

Source

Source(1):

• Scientific Literature