ID: ALA315328

Max Phase: Preclinical

Molecular Formula: C42H59N7O9

Molecular Weight: 805.97

Molecule Type: Protein

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](N)Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC

Standard InChI:  InChI=1S/C42H59N7O9/c1-7-24(5)35(40(55)47-33(42(57)58)20-27-22-44-30-17-13-12-16-28(27)30)49-41(56)36(25(6)8-2)48-39(54)32(21-34(50)51)46-38(53)31(18-23(3)4)45-37(52)29(43)19-26-14-10-9-11-15-26/h9-17,22-25,29,31-33,35-36,44H,7-8,18-21,43H2,1-6H3,(H,45,52)(H,46,53)(H,47,55)(H,48,54)(H,49,56)(H,50,51)(H,57,58)/t24-,25-,29+,31-,32-,33-,35-,36-/m0/s1

Standard InChI Key:  MFRKVXMTBRZSQE-ZGPTWHFNSA-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: 805.97

Molecular Weight (Monoisotopic): 805.4374

AlogP: 2.40

#Rotatable Bonds: 23

Polar Surface Area: 261.91

Molecular Species: ACID

HBA: 8

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.78

CX Basic pKa: 7.71

CX LogP: 0.88

CX LogD: -2.08

Aromatic Rings: 3

Heavy Atoms: 58

QED Weighted: 0.07

Np Likeness Score: 0.17

References

1. Doherty AM, Cody WL, DePue PL, He JX, Waite LA, Leonard DM, Leitz NL, Dudley DT, Rapundalo ST, Hingorani GP..  (1993)  Structure-activity relationships of C-terminal endothelin hexapeptide antagonists.,  36  (18): [PMID:8410970] [10.1021/jm00070a001]

Source

Source(1):

• Scientific Literature