ID: ALA194864

Max Phase: Preclinical

Molecular Formula: C44H53N11O10

Molecular Weight: 895.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)Nc1cc(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/C44H53N11O10/c45-32(22-37(57)58)39(60)52-33(8-4-14-49-44(46)47)40(61)51-29-18-27(16-26-10-12-31(56)13-11-26)17-28(20-29)38(59)53-34(21-30-23-48-24-50-30)42(63)55-15-5-9-36(55)41(62)54-35(43(64)65)19-25-6-2-1-3-7-25/h1-3,6-7,10-13,17-18,20,23-24,32-36,56H,4-5,8-9,14-16,19,21-22,45H2,(H,48,50)(H,51,61)(H,52,60)(H,53,59)(H,54,62)(H,57,58)(H,64,65)(H4,46,47,49)/t32-,33-,34-,35-,36-/m0/s1

Standard InChI Key:  KONOAYSEVHPZMY-XYPUQJIVSA-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: 895.97

Molecular Weight (Monoisotopic): 895.3977

AlogP: 0.13

#Rotatable Bonds: 22

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: 3.43

CX Basic pKa: 10.93

CX LogP: -4.00

CX LogD: -3.97

Aromatic Rings: 4

Heavy Atoms: 65

QED Weighted: 0.03

Np Likeness Score: -0.08

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