ID: ALA2177248

Max Phase: Preclinical

Molecular Formula: C64H95N19O14S

Molecular Weight: 1386.65

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](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/C64H95N19O14S/c1-35(2)27-44(57(91)75-42(19-12-23-71-64(68)69)54(88)76-43(52(67)86)28-38-15-8-6-9-16-38)79-60(94)49-20-13-24-82(49)62(96)37(4)74-56(90)47(31-51(66)85)77-53(87)36(3)73-55(89)45(29-39-17-10-7-11-18-39)78-59(93)48(33-84)81-58(92)46(30-40-32-70-34-72-40)80-61(95)50-21-14-25-83(50)63(97)41(65)22-26-98-5/h6-11,15-18,32,34-37,41-50,84H,12-14,19-31,33,65H2,1-5H3,(H2,66,85)(H2,67,86)(H,70,72)(H,73,89)(H,74,90)(H,75,91)(H,76,88)(H,77,87)(H,78,93)(H,79,94)(H,80,95)(H,81,92)(H4,68,69,71)/t36-,37-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1

Standard InChI Key:  NIYFZCLAHMQWKM-IDCGTTHNSA-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: 1386.65

Molecular Weight (Monoisotopic): 1385.7027

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