ID: ALA2181029

Max Phase: Preclinical

Molecular Formula: C62H92N18O13

Molecular Weight: 1297.53

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](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C62H92N18O13/c1-34(2)25-43(56(88)72-41(20-13-23-69-62(65)66)54(86)73-42(51(64)83)27-37-15-8-6-9-16-37)77-60(92)49-21-14-24-80(49)61(93)47(26-35(3)4)78-58(90)46(30-50(63)82)74-52(84)36(5)71-55(87)44(28-38-17-10-7-11-18-38)75-59(91)48(32-81)79-57(89)45(29-39-31-67-33-70-39)76-53(85)40-19-12-22-68-40/h6-11,15-18,31,33-36,40-49,68,81H,12-14,19-30,32H2,1-5H3,(H2,63,82)(H2,64,83)(H,67,70)(H,71,87)(H,72,88)(H,73,86)(H,74,84)(H,75,91)(H,76,85)(H,77,92)(H,78,90)(H,79,89)(H4,65,66,69)/t36-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1

Standard InChI Key:  LSLQMTGIGYYJSU-YOGMKKMZSA-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: 1297.53

Molecular Weight (Monoisotopic): 1296.7091

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