ID: ALA414168

Max Phase: Preclinical

Molecular Formula: C62H64N10O11

Molecular Weight: 1125.25

Molecule Type: Protein

Representations

Canonical SMILES:  NC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

Standard InChI:  InChI=1S/C62H64N10O11/c63-46(31-40-34-65-47-17-9-7-15-44(40)47)56(76)67-49(27-36-11-3-1-4-12-36)57(77)68-50(28-37-13-5-2-6-14-37)59(79)71-53(33-55(64)75)61(81)70-51(29-38-19-23-42(73)24-20-38)58(78)69-52(30-39-21-25-43(74)26-22-39)60(80)72-54(62(82)83)32-41-35-66-48-18-10-8-16-45(41)48/h1-26,34-35,46,49-54,65-66,73-74H,27-33,63H2,(H2,64,75)(H,67,76)(H,68,77)(H,69,78)(H,70,81)(H,71,79)(H,72,80)(H,82,83)/t46-,49-,50-,51-,52-,53-,54-/m0/s1

Standard InChI Key:  YYFTVELAOGNGHT-YLMXJMPESA-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: 1125.25

Molecular Weight (Monoisotopic): 1124.4756

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Suzawa T, Shibata K, Tanaka T, Matsuda Y, Yamasaki M.  (1997)  RES-701-1/endothelin-1 hybrid peptide having a potent binding activity for type B receptor,  7  (13): [10.1016/S0960-894X(97)00296-5]

Source

Source(1):

• Scientific Literature