ID: ALA2181306

Max Phase: Preclinical

Molecular Formula: C26H42N8O4

Molecular Weight: 530.67

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H](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/C26H42N8O4/c1-16(2)14-21(34-23(36)18-10-6-12-30-18)25(38)32-19(11-7-13-31-26(28)29)24(37)33-20(22(27)35)15-17-8-4-3-5-9-17/h3-5,8-9,16,18-21,30H,6-7,10-15H2,1-2H3,(H2,27,35)(H,32,38)(H,33,37)(H,34,36)(H4,28,29,31)/t18-,19-,20-,21-/m0/s1

Standard InChI Key:  AWVQBUHYVKKMTF-TUFLPTIASA-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: 530.67

Molecular Weight (Monoisotopic): 530.3329

AlogP: -0.77

#Rotatable Bonds: 15

Polar Surface Area: 204.32

Molecular Species: BASE

HBA: 6

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.05

CX Basic pKa: 11.69

CX LogP: -0.92

CX LogD: -5.00

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.08

Np Likeness Score: 0.07

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