ID: ALA2304018

Max Phase: Preclinical

Molecular Formula: C30H39ClN6O7

Molecular Weight: 631.13

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C30H39ClN6O7/c1-14(2)23-28(42)33-19(12-17-16-8-5-6-9-18(16)32-25(17)31)26(40)34-20(13-22(38)39)30(44)37-11-7-10-21(37)27(41)35-24(15(3)4)29(43)36-23/h5-6,8-9,14-15,19-21,23-24,32H,7,10-13H2,1-4H3,(H,33,42)(H,34,40)(H,35,41)(H,36,43)(H,38,39)/t19-,20+,21-,23+,24-/m0/s1

Standard InChI Key:  DLCXMDVICFLWKF-SKWRHMBASA-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: 631.13

Molecular Weight (Monoisotopic): 630.2569

AlogP: 1.09

#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: 4.14

CX Basic pKa:

CX LogP: 0.80

CX LogD: -2.28

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.28

Np Likeness Score: 0.84

References

1. Fukami T, Yamakawa T, Niiyama K, Kojima H, Amano Y, Kanda F, Ozaki S, Fukuroda T, Ihara M, Yano M, Ishikawa K..  (1996)  Synthesis and structure-activity relationships of 2-substituted D-tryptophan-containing peptidic endothelin receptor antagonists: importance of the C-2 substituent of the D-tryptophan residue for endothelin A and B receptor subtype selectivity.,  39  (12): [PMID:8691426] [10.1021/jm9600914]

Source

Source(1):

• Scientific Literature