ID: ALA2181027

Max Phase: Preclinical

Molecular Formula: C64H94N16O14S

Molecular Weight: 1343.62

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](CO)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](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C64H94N16O14S/c1-35(2)26-44(56(86)70-37(5)54(84)72-43(53(67)83)28-39-16-10-8-11-17-39)75-62(92)51-21-15-24-80(51)64(94)48(27-36(3)4)77-59(89)47(31-52(66)82)73-55(85)38(6)71-57(87)45(29-40-18-12-9-13-19-40)74-60(90)49(33-81)78-58(88)46(30-41-32-68-34-69-41)76-61(91)50-20-14-23-79(50)63(93)42(65)22-25-95-7/h8-13,16-19,32,34-38,42-51,81H,14-15,20-31,33,65H2,1-7H3,(H2,66,82)(H2,67,83)(H,68,69)(H,70,86)(H,71,87)(H,72,84)(H,73,85)(H,74,90)(H,75,92)(H,76,91)(H,77,89)(H,78,88)/t37-,38-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1

Standard InChI Key:  WDFPGCTWZZHLSF-BDTMIGBKSA-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: 1343.62

Molecular Weight (Monoisotopic): 1342.6856

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