ID: ALA2181304

Max Phase: Preclinical

Molecular Formula: C36H59N11O7

Molecular Weight: 757.94

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](N)CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C36H59N11O7/c1-20(2)16-26(45-34(53)28-13-9-15-47(28)35(54)27(17-21(3)4)46-31(50)23(37)19-29(38)48)33(52)43-24(12-8-14-42-36(40)41)32(51)44-25(30(39)49)18-22-10-6-5-7-11-22/h5-7,10-11,20-21,23-28H,8-9,12-19,37H2,1-4H3,(H2,38,48)(H2,39,49)(H,43,52)(H,44,51)(H,45,53)(H,46,50)(H4,40,41,42)/t23-,24-,25-,26-,27-,28-/m0/s1

Standard InChI Key:  HXUIOTWFFCZTGT-QUQVWLGBSA-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: 757.94

Molecular Weight (Monoisotopic): 757.4599

AlogP: -1.80

#Rotatable Bonds: 22

Polar Surface Area: 310.81

Molecular Species: BASE

HBA: 9

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.83

CX Basic pKa: 11.58

CX LogP: -2.50

CX LogD: -4.56

Aromatic Rings: 1

Heavy Atoms: 54

QED Weighted: 0.04

Np Likeness Score: -0.04

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