ID: ALA2181033

Max Phase: Preclinical

Molecular Formula: C67H101N19O13S

Molecular Weight: 1412.73

Molecule Type: Protein

Representations

Canonical SMILES:  CSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C67H101N19O13S/c1-37(2)29-47(61(94)78-45(21-14-25-74-67(71)72)58(91)79-46(55(70)88)31-41-17-10-8-11-18-41)82-64(97)53-23-16-27-86(53)66(99)51(30-38(3)4)84-62(95)50(34-54(69)87)81-57(90)40(6)76-59(92)48(32-42-19-12-9-13-20-42)80-56(89)39(5)77-60(93)49(33-43-35-73-36-75-43)83-63(96)52-22-15-26-85(52)65(98)44(68)24-28-100-7/h8-13,17-20,35-40,44-53H,14-16,21-34,68H2,1-7H3,(H2,69,87)(H2,70,88)(H,73,75)(H,76,92)(H,77,93)(H,78,94)(H,79,91)(H,80,89)(H,81,90)(H,82,97)(H,83,96)(H,84,95)(H4,71,72,74)/t39-,40-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1

Standard InChI Key:  IJWZLHINLYGIMA-JGOUKWIESA-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: 1412.73

Molecular Weight (Monoisotopic): 1411.7547

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. Nichols R, Bass C, Demers L, Larsen B, Li E, Blewett N, Converso-Baran K, Russell MW, Westfall MV..  (2012)  Structure-activity studies of RFamide-related peptide-1 identify a functional receptor antagonist and novel cardiac myocyte signaling pathway involved in contractile performance.,  55  (17): [PMID:22909119] [10.1021/jm300760m]

Source

Source(1):

• Scientific Literature