ID: ALA94689

Max Phase: Preclinical

Molecular Formula: C49H71N7O10

Molecular Weight: 918.15

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](Cc1c(C)c(C)c(C)c(C)c1C)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC

Standard InChI:  InChI=1S/C49H71N7O10/c1-13-25(5)42(47(63)54-40(49(65)66)20-33-23-50-36-18-16-15-17-34(33)36)56-48(64)43(26(6)14-2)55-46(62)39(22-41(58)59)53-44(60)37(19-24(3)4)52-45(61)38(51-32(12)57)21-35-30(10)28(8)27(7)29(9)31(35)11/h15-18,23-26,37-40,42-43,50H,13-14,19-22H2,1-12H3,(H,51,57)(H,52,61)(H,53,60)(H,54,63)(H,55,62)(H,56,64)(H,58,59)(H,65,66)/t25-,26-,37-,38+,39-,40-,42-,43-/m0/s1

Standard InChI Key:  REJULBLUQJYXRX-DEBWCNEESA-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: 918.15

Molecular Weight (Monoisotopic): 917.5262

AlogP: 4.12

#Rotatable Bonds: 24

Polar Surface Area: 264.99

Molecular Species: ACID

HBA: 8

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.78

CX Basic pKa:

CX LogP: 5.81

CX LogD: -0.37

Aromatic Rings: 3

Heavy Atoms: 66

QED Weighted: 0.06

Np Likeness Score: 0.07

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