ID: ALA2181301

Max Phase: Preclinical

Molecular Formula: C51H78N14O11

Molecular Weight: 1063.27

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C51H78N14O11/c1-28(2)22-36(47(73)59-34(18-12-20-57-51(55)56)45(71)60-35(42(54)68)24-31-14-8-6-9-15-31)63-49(75)40-19-13-21-65(40)50(76)39(23-29(3)4)64-48(74)38(26-41(53)67)61-43(69)30(5)58-46(72)37(62-44(70)33(52)27-66)25-32-16-10-7-11-17-32/h6-11,14-17,28-30,33-40,66H,12-13,18-27,52H2,1-5H3,(H2,53,67)(H2,54,68)(H,58,72)(H,59,73)(H,60,71)(H,61,69)(H,62,70)(H,63,75)(H,64,74)(H4,55,56,57)/t30-,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1

Standard InChI Key:  XSQPTZBZDXKPKC-KYHHBYFOSA-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: 1063.27

Molecular Weight (Monoisotopic): 1062.5974

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