N-Ac-His-Pro[CH2O]Phe-His-Sta-Ile-Phe-OCH3

ID: ALA263293

Chembl Id: CHEMBL263293

PubChem CID: 44373871

Max Phase: Preclinical

Molecular Formula: C52H73N11O10

Molecular Weight: 1012.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CC(O)C(N)CC(C)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)OC[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC

Standard InChI:  InChI=1S/C52H73N11O10/c1-6-33(3)47(50(69)61-43(52(71)72-5)21-35-14-9-7-10-15-35)62-46(66)25-44(65)40(53)20-32(2)26-56-48(67)41(23-37-27-54-30-57-37)60-49(68)45(22-36-16-11-8-12-17-36)73-29-39-18-13-19-63(39)51(70)42(59-34(4)64)24-38-28-55-31-58-38/h7-12,14-17,27-28,30-33,39-45,47,65H,6,13,18-26,29,53H2,1-5H3,(H,54,57)(H,55,58)(H,56,67)(H,59,64)(H,60,68)(H,61,69)(H,62,66)/t32?,33-,39-,40?,41-,42-,43-,44?,45-,47-/m0/s1

Standard InChI Key:  GGNLJAMCBTYQLJ-LJJOSNTNSA-N

Alternative Forms

1. Parent:

   

   ALA263293

   N-Ac-His-Pro[CH2O]Phe-His-Sta-Ile-Phe-OCH3

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1012.22

Molecular Weight (Monoisotopic): 1011.5542

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. TenBrink RE, Pals DT, Harris DW, Johnson GA..  (1988)  Renin inhibitors containing psi[CH2O] pseudopeptide inserts.,  31  (3): [PMID:3279210] [10.1021/jm00398a029]

Source

Source(1):

• Scientific Literature