ID: ALA4649656

Max Phase: Preclinical

Molecular Formula: C29H48N4O4

Molecular Weight: 516.73

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCC/C=C\CCCCCCCC(=O)NC(C)(C)CC(=O)Nc1cncc(C(=O)O)c1N

Standard InChI:  InChI=1S/C29H48N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(34)33-29(2,3)20-26(35)32-24-22-31-21-23(27(24)30)28(36)37/h11-12,21-22H,4-10,13-20H2,1-3H3,(H2,30,31)(H,32,35)(H,33,34)(H,36,37)/b12-11-

Standard InChI Key:  CBNKORQBXXCWGW-QXMHVHEDSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 516.73

Molecular Weight (Monoisotopic): 516.3676

AlogP: 6.62

#Rotatable Bonds: 20

Polar Surface Area: 134.41

Molecular Species: ZWITTERION

HBA: 5

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.71

CX Basic pKa: 9.33

CX LogP: 5.09

CX LogD: 5.09

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.11

Np Likeness Score: -0.10

References

1. Yamada K, Matsumoto R, Suzuki Y, Mori S, Kitajima S..  (2020)  Design, synthesis and evaluation of unnatural peptides as T1R2/T1R3 PAMs.,  30  (8): [PMID:32063432] [10.1016/j.bmcl.2020.127000]

Source

Source(1):

• Scientific Literature