ID: ALA437610

Max Phase: Preclinical

Molecular Formula: C65H89N13O15S

Molecular Weight: 1324.57

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](Cc1c[nH]cn1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC

Standard InChI:  InChI=1S/C65H89N13O15S/c1-9-35(7)54(63(90)75-50(65(92)93)26-39-29-68-44-14-12-11-13-43(39)44)78-64(91)55(36(8)10-2)77-60(87)49(28-52(81)82)73-56(83)45(23-33(3)4)70-59(86)48(27-40-30-67-32-69-40)72-61(88)51(31-94)76-58(85)46(24-37-15-19-41(79)20-16-37)71-57(84)47(74-62(89)53(66)34(5)6)25-38-17-21-42(80)22-18-38/h11-22,29-30,32-36,45-51,53-55,68,79-80,94H,9-10,23-28,31,66H2,1-8H3,(H,67,69)(H,70,86)(H,71,84)(H,72,88)(H,73,83)(H,74,89)(H,75,90)(H,76,85)(H,77,87)(H,78,91)(H,81,82)(H,92,93)/t35-,36-,45-,46-,47-,48-,49-,50-,51-,53-,54-,55-/m0/s1

Standard InChI Key:  AFBZMKWCZFFWIC-HVEFNXCZSA-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: 1324.57

Molecular Weight (Monoisotopic): 1323.6322

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