ID: ALA2181028

Max Phase: Preclinical

Molecular Formula: C61H97N19O14S

Molecular Weight: 1352.63

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](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](C)C(N)=O

Standard InChI:  InChI=1S/C61H97N19O14S/c1-32(2)24-40(53(87)72-39(16-11-20-68-61(65)66)51(85)70-34(5)49(64)83)75-58(92)47-18-13-22-80(47)60(94)44(25-33(3)4)77-55(89)43(28-48(63)82)73-50(84)35(6)71-52(86)41(26-36-14-9-8-10-15-36)74-56(90)45(30-81)78-54(88)42(27-37-29-67-31-69-37)76-57(91)46-17-12-21-79(46)59(93)38(62)19-23-95-7/h8-10,14-15,29,31-35,38-47,81H,11-13,16-28,30,62H2,1-7H3,(H2,63,82)(H2,64,83)(H,67,69)(H,70,85)(H,71,86)(H,72,87)(H,73,84)(H,74,90)(H,75,92)(H,76,91)(H,77,89)(H,78,88)(H4,65,66,68)/t34-,35-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1

Standard InChI Key:  BFWMXUBZMLJWIB-TZBIPIOFSA-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: 1352.63

Molecular Weight (Monoisotopic): 1351.7183

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