ID: ALA2181031

Max Phase: Preclinical

Molecular Formula: C65H99N19O14S

Molecular Weight: 1402.69

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C65H99N19O14S/c1-35(2)26-45(59(93)76-43(20-14-23-72-65(69)70)57(91)77-44(53(68)87)28-39-16-10-8-11-17-39)81-63(97)51-21-15-24-84(51)64(98)49(27-36(3)4)82-61(95)48(31-52(67)86)79-55(89)38(6)75-58(92)46(29-40-18-12-9-13-19-40)80-62(96)50(33-85)83-60(94)47(30-41-32-71-34-73-41)78-54(88)37(5)74-56(90)42(66)22-25-99-7/h8-13,16-19,32,34-38,42-51,85H,14-15,20-31,33,66H2,1-7H3,(H2,67,86)(H2,68,87)(H,71,73)(H,74,90)(H,75,92)(H,76,93)(H,77,91)(H,78,88)(H,79,89)(H,80,96)(H,81,97)(H,82,95)(H,83,94)(H4,69,70,72)/t37-,38-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1

Standard InChI Key:  UBBNLGZWKVQKTR-BDTMIGBKSA-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: 1402.69

Molecular Weight (Monoisotopic): 1401.7340

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