ID: ALA2181302

Max Phase: Preclinical

Molecular Formula: C48H73N13O9

Molecular Weight: 976.19

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

Standard InChI:  InChI=1S/C48H73N13O9/c1-27(2)22-35(44(67)56-33(18-12-20-54-48(52)53)43(66)57-34(40(51)63)25-31-16-10-7-11-17-31)59-46(69)38-19-13-21-61(38)47(70)37(23-28(3)4)60-45(68)36(26-39(50)62)58-41(64)29(5)55-42(65)32(49)24-30-14-8-6-9-15-30/h6-11,14-17,27-29,32-38H,12-13,18-26,49H2,1-5H3,(H2,50,62)(H2,51,63)(H,55,65)(H,56,67)(H,57,66)(H,58,64)(H,59,69)(H,60,68)(H4,52,53,54)/t29-,32-,33-,34-,35-,36-,37-,38-/m0/s1

Standard InChI Key:  LHVNYTHQATYMMA-YBHWYGJSSA-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: 976.19

Molecular Weight (Monoisotopic): 975.5654

AlogP: -1.57

#Rotatable Bonds: 28

Polar Surface Area: 369.01

Molecular Species: BASE

HBA: 11

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 16

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.70

CX Basic pKa: 11.50

CX LogP: -2.15

CX LogD: -4.30

Aromatic Rings: 2

Heavy Atoms: 70

QED Weighted: 0.03

Np Likeness Score: -0.02

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