ID: ALA2181032

Max Phase: Preclinical

Molecular Formula: C64H99N17O14S

Molecular Weight: 1362.67

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C64H99N17O14S/c1-35(2)29-44(57(89)73-42(21-14-25-70-64(68)69)55(87)74-43(52(67)84)31-39-17-10-8-11-18-39)77-61(93)50-23-16-27-81(50)63(95)47(30-36(3)4)78-58(90)46(33-51(66)83)75-53(85)37(5)71-56(88)45(32-40-19-12-9-13-20-40)76-59(91)48(34-82)79-54(86)38(6)72-60(92)49-22-15-26-80(49)62(94)41(65)24-28-96-7/h8-13,17-20,35-38,41-50,82H,14-16,21-34,65H2,1-7H3,(H2,66,83)(H2,67,84)(H,71,88)(H,72,92)(H,73,89)(H,74,87)(H,75,85)(H,76,91)(H,77,93)(H,78,90)(H,79,86)(H4,68,69,70)/t37-,38-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1

Standard InChI Key:  CTIGMIZTWNQBAM-SCZMFDBASA-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: 1362.67

Molecular Weight (Monoisotopic): 1361.7278

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