ID: ALA3350600

Max Phase: Preclinical

Molecular Formula: C51H66N12O11

Molecular Weight: 1023.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)c1cc(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)cc(Cc2ccc(O)cc2)c1)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/C51H66N12O11/c1-3-29(2)43(48(71)60-39(24-35-27-55-28-58-35)49(72)63-18-8-12-41(63)47(70)61-40(50(73)74)23-30-9-5-4-6-10-30)62-44(67)34-21-32(19-31-13-15-36(64)16-14-31)20-33(22-34)26-57-46(69)38(11-7-17-56-51(53)54)59-45(68)37(52)25-42(65)66/h4-6,9-10,13-16,20-22,27-29,37-41,43,64H,3,7-8,11-12,17-19,23-26,52H2,1-2H3,(H,55,58)(H,57,69)(H,59,68)(H,60,71)(H,61,70)(H,62,67)(H,65,66)(H,73,74)(H4,53,54,56)/t29-,37-,38-,39-,40-,41-,43-/m0/s1

Standard InChI Key:  IXDDGYTURTZTQP-WBRWVFDESA-N

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

Properties

Molecular Weight: 1023.16

Molecular Weight (Monoisotopic): 1022.4974

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. 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]

Source

Source(1):

• Scientific Literature