ID: ALA318020

Max Phase: Preclinical

Molecular Formula: C49H61N7O12

Molecular Weight: 940.06

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

Standard InChI:  InChI=1S/C49H61N7O12/c1-6-28(4)42(47(65)55-38(49(67)68)24-32-26-50-34-20-14-13-19-33(32)34)56-44(62)35(21-22-39(58)59)52-46(64)37(25-40(60)61)53-45(63)36(23-27(2)3)54-48(66)43(51-29(5)57)41(30-15-9-7-10-16-30)31-17-11-8-12-18-31/h7-20,26-28,35-38,41-43,50H,6,21-25H2,1-5H3,(H,51,57)(H,52,64)(H,53,63)(H,54,66)(H,55,65)(H,56,62)(H,58,59)(H,60,61)(H,67,68)/t28-,35-,36-,37-,38-,42-,43-/m0/s1

Standard InChI Key:  HTKJJFQSPQJMIW-NUFMZFPJSA-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: 940.06

Molecular Weight (Monoisotopic): 939.4378

AlogP: 2.99

#Rotatable Bonds: 26

Polar Surface Area: 302.29

Molecular Species: ACID

HBA: 9

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.49

CX Basic pKa:

CX LogP: 3.06

CX LogD: -6.40

Aromatic Rings: 4

Heavy Atoms: 68

QED Weighted: 0.04

Np Likeness Score: 0.14

References

1. Cody WL, He JX, DePue PL, Waite LA, Leonard DM, Sefler AM, Kaltenbronn JS, Haleen SJ, Walker DM, Flynn MA..  (1995)  Structure-activity relationships of the potent combined endothelin-A/endothelin-B receptor antagonist Ac-DDip16-Leu-Asp-Ile-Ile-Trp21: development of endothelin-B receptor selective antagonists.,  38  (15): [PMID:7636842] [10.1021/jm00015a003]

Source

Source(1):

• Scientific Literature