ID: ALA4454097

Max Phase: Preclinical

Molecular Formula: C19H29N5O4

Molecular Weight: 391.47

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(CC(=O)Nc1cncc(C(=O)O)c1N)NC(=O)[C@@H](N)C1CCCCC1

Standard InChI:  InChI=1S/C19H29N5O4/c1-19(2,24-17(26)15(20)11-6-4-3-5-7-11)8-14(25)23-13-10-22-9-12(16(13)21)18(27)28/h9-11,15H,3-8,20H2,1-2H3,(H2,21,22)(H,23,25)(H,24,26)(H,27,28)/t15-/m0/s1

Standard InChI Key:  IVLKEAQNMXZZNG-HNNXBMFYSA-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: 391.47

Molecular Weight (Monoisotopic): 391.2220

AlogP: 1.49

#Rotatable Bonds: 7

Polar Surface Area: 160.43

Molecular Species: ZWITTERION

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.66

CX Basic pKa: 9.33

CX LogP: -1.23

CX LogD: -1.59

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: -0.45

References

1. Yamada K, Nakazawa M, Matsumoto K, Tagami U, Hirokawa T, Homma K, Mori S, Matsumoto R, Saikawa W, Kitajima S..  (2019)  Unnatural Tripeptides as Potent Positive Allosteric Modulators of T1R2/T1R3.,  10  (5): [PMID:31098002] [10.1021/acsmedchemlett.9b00051]

2. 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