2-[2-{[2-(Cyclohexanecarbonyl-amino)-4-methyl-pentanoyl]-methyl-amino}-3-(1H-indol-3-yl)-propionylamino]-3-pyridin-2-yl-propionic acid hydrochloride

ID: ALA538475

Chembl Id: CHEMBL538475

PubChem CID: 44284290

Max Phase: Preclinical

Molecular Formula: C33H44ClN5O5

Molecular Weight: 589.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H](NC(=O)C1CCCCC1)C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccn1)C(=O)O.Cl

Standard InChI:  InChI=1S/C33H43N5O5.ClH/c1-21(2)17-27(36-30(39)22-11-5-4-6-12-22)32(41)38(3)29(18-23-20-35-26-15-8-7-14-25(23)26)31(40)37-28(33(42)43)19-24-13-9-10-16-34-24;/h7-10,13-16,20-22,27-29,35H,4-6,11-12,17-19H2,1-3H3,(H,36,39)(H,37,40)(H,42,43);1H/t27-,28-,29+;/m1./s1

Standard InChI Key:  XCHDSFDJBASMSH-PURBPPSFSA-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

Calculated Properties

Molecular Weight: 589.74

Molecular Weight (Monoisotopic): 589.3264

AlogP: 3.86

#Rotatable Bonds: 13

Polar Surface Area: 144.49

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.62

CX Basic pKa: 4.61

CX LogP: 2.96

CX LogD: 0.70

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.24

Np Likeness Score: -0.33

References

1. Doherty AM..  (1992)  Endothelin: a new challenge.,  35  (9): [PMID:1315867] [10.1021/jm00087a001]

Source

Source(1):

• Scientific Literature