ID: ALA276163

Max Phase: Preclinical

Molecular Formula: C49H62N12O11

Molecular Weight: 995.11

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)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/C49H62N12O11/c1-27(2)41(60-44(67)36(10-6-16-54-49(51)52)57-43(66)35(50)24-40(63)64)46(69)56-32-20-30(18-29-12-14-34(62)15-13-29)19-31(22-32)42(65)58-37(23-33-25-53-26-55-33)47(70)61-17-7-11-39(61)45(68)59-38(48(71)72)21-28-8-4-3-5-9-28/h3-5,8-9,12-15,19-20,22,25-27,35-39,41,62H,6-7,10-11,16-18,21,23-24,50H2,1-2H3,(H,53,55)(H,56,69)(H,57,66)(H,58,65)(H,59,68)(H,60,67)(H,63,64)(H,71,72)(H4,51,52,54)/t35-,36-,37-,38-,39-,41-/m0/s1

Standard InChI Key:  RTLACNATCIDGRQ-ZYWZKTPASA-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: 995.11

Molecular Weight (Monoisotopic): 994.4661

AlogP: 0.27

#Rotatable Bonds: 25

Polar Surface Area: 379.74

Molecular Species: ZWITTERION

HBA: 12

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.53

CX Basic pKa: 13.72

CX LogP: -3.65

CX LogD: -3.62

Aromatic Rings: 4

Heavy Atoms: 72

QED Weighted: 0.02

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