ID: ALA4639904

Max Phase: Preclinical

Molecular Formula: C17H27N5O4

Molecular Weight: 365.43

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C17H27N5O4/c1-9(2)5-11(18)15(24)22-17(3,4)6-13(23)21-12-8-20-7-10(14(12)19)16(25)26/h7-9,11H,5-6,18H2,1-4H3,(H2,19,20)(H,21,23)(H,22,24)(H,25,26)/t11-/m0/s1

Standard InChI Key:  SODUCVVADCYSCK-NSHDSACASA-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: 365.43

Molecular Weight (Monoisotopic): 365.2063

AlogP: 0.96

#Rotatable Bonds: 8

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: -1.69

CX LogD: -2.05

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.46

Np Likeness Score: -0.40

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