ID: ALA196316

Max Phase: Preclinical

Molecular Formula: C45H55N11O10

Molecular Weight: 910.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)NCc1cc(Cc2ccc(O)cc2)cc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1

Standard InChI:  InChI=1S/C45H55N11O10/c46-33(22-38(58)59)40(61)53-34(8-4-14-50-45(47)48)41(62)51-23-29-17-28(16-27-10-12-32(57)13-11-27)18-30(19-29)39(60)54-35(21-31-24-49-25-52-31)43(64)56-15-5-9-37(56)42(63)55-36(44(65)66)20-26-6-2-1-3-7-26/h1-3,6-7,10-13,17-19,24-25,33-37,57H,4-5,8-9,14-16,20-23,46H2,(H,49,52)(H,51,62)(H,53,61)(H,54,60)(H,55,63)(H,58,59)(H,65,66)(H4,47,48,50)/t33-,34-,35-,36-,37-/m0/s1

Standard InChI Key:  WGDIKDUTUBOTFY-LTLCPEALSA-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: 910.00

Molecular Weight (Monoisotopic): 909.4133

AlogP: -0.19

#Rotatable Bonds: 23

Polar Surface Area: 350.64

Molecular Species: ZWITTERION

HBA: 11

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.56

CX Basic pKa: 10.96

CX LogP: -4.29

CX LogD: -4.26

Aromatic Rings: 4

Heavy Atoms: 66

QED Weighted: 0.03

Np Likeness Score: 0.01

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