ID: ALA3301647

Max Phase: Preclinical

Molecular Formula: C30H40N6O7

Molecular Weight: 596.69

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O

Standard InChI:  InChI=1S/C30H40N6O7/c1-15(2)12-20-25(37)32-21(13-17-14-31-19-9-6-5-8-18(17)19)26(38)35-24(30(42)43)29(41)36-11-7-10-22(36)27(39)34-23(16(3)4)28(40)33-20/h5-6,8-9,14-16,20-24,31H,7,10-13H2,1-4H3,(H,32,37)(H,33,40)(H,34,39)(H,35,38)(H,42,43)/t20-,21+,22-,23+,24+/m0/s1

Standard InChI Key:  BJBFASHBXRYVQT-OEYYQIPYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 596.69

Molecular Weight (Monoisotopic): 596.2958

AlogP: 0.44

#Rotatable Bonds: 6

Polar Surface Area: 189.80

Molecular Species: ACID

HBA: 6

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.46

CX Basic pKa:

CX LogP: 0.91

CX LogD: -2.47

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.26

Np Likeness Score: 0.91

References

1. Fukami T, Nagase T, Fujita K, Hayama T, Niiyama K, Mase T, Nakajima S, Fukuroda T, Saeki T, Nishikibe M..  (1995)  Structure-activity relationships of cyclic pentapeptide endothelin A receptor antagonists.,  38  (21): [PMID:7473559] [10.1021/jm00021a021]

Source

Source(1):

• Scientific Literature