ID: ALA2181030

Max Phase: Preclinical

Molecular Formula: C57H85N17O12

Molecular Weight: 1200.41

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](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C57H85N17O12/c1-31(2)22-40(52(82)67-38(18-12-20-64-57(61)62)50(80)68-39(47(60)77)24-34-14-8-6-9-15-34)71-55(85)45-19-13-21-74(45)56(86)43(23-32(3)4)72-53(83)42(27-46(59)76)69-48(78)33(5)66-51(81)41(25-35-16-10-7-11-17-35)70-54(84)44(29-75)73-49(79)37(58)26-36-28-63-30-65-36/h6-11,14-17,28,30-33,37-45,75H,12-13,18-27,29,58H2,1-5H3,(H2,59,76)(H2,60,77)(H,63,65)(H,66,81)(H,67,82)(H,68,80)(H,69,78)(H,70,84)(H,71,85)(H,72,83)(H,73,79)(H4,61,62,64)/t33-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1

Standard InChI Key:  NNXNFRZCKVEHOX-LNPXCINHSA-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: 1200.41

Molecular Weight (Monoisotopic): 1199.6564

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