ID: ALA414082

Max Phase: Preclinical

Molecular Formula: C55H73N7O10

Molecular Weight: 992.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC

Standard InChI:  InChI=1S/C55H73N7O10/c1-7-33(5)46(52(68)59-43(55(71)72)29-38-31-56-40-27-19-18-26-39(38)40)61-53(69)47(34(6)8-2)60-51(67)42(30-44(63)64)57-50(66)41(28-32(3)4)58-54(70)48(62-49(65)37-24-16-11-17-25-37)45(35-20-12-9-13-21-35)36-22-14-10-15-23-36/h9-10,12-15,18-23,26-27,31-34,37,41-43,45-48,56H,7-8,11,16-17,24-25,28-30H2,1-6H3,(H,57,66)(H,58,70)(H,59,68)(H,60,67)(H,61,69)(H,62,65)(H,63,64)(H,71,72)/t33-,34-,41-,42-,43-,46-,47-,48-/m0/s1

Standard InChI Key:  AOHDSQGONFMAPD-AXCZMTTCSA-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: 992.23

Molecular Weight (Monoisotopic): 991.5419

AlogP: 5.73

#Rotatable Bonds: 26

Polar Surface Area: 264.99

Molecular Species: ACID

HBA: 8

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 3.78

CX Basic pKa:

CX LogP: 6.86

CX LogD: 0.67

Aromatic Rings: 4

Heavy Atoms: 72

QED Weighted: 0.04

Np Likeness Score: -0.03

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