ID: ALA5087040

Max Phase: Preclinical

Molecular Formula: C24H25N5O3

Molecular Weight: 431.50

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nc(N2C[C@@H](c3ccc(C(=O)O)[nH]3)C[C@H]2CO)c2c(n1)[nH]c1c(C3CC3)cccc12

Standard InChI:  InChI=1S/C24H25N5O3/c1-12-25-22-20(17-4-2-3-16(13-5-6-13)21(17)28-22)23(26-12)29-10-14(9-15(29)11-30)18-7-8-19(27-18)24(31)32/h2-4,7-8,13-15,27,30H,5-6,9-11H2,1H3,(H,31,32)(H,25,26,28)/t14-,15-/m0/s1

Standard InChI Key:  MLJNBFHBPLOKOV-GJZGRUSLSA-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: 431.50

Molecular Weight (Monoisotopic): 431.1957

AlogP: 3.68

#Rotatable Bonds: 5

Polar Surface Area: 118.13

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.64

CX Basic pKa: 7.57

CX LogP: 0.67

CX LogD: 0.64

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -0.05

References

1. Bessho Y, Akaki T, Hara Y, Yamakawa M, Obika S, Mori G, Ubukata M, Yasue K, Nakane Y, Terasako Y, Orita T, Doi S, Iwanaga T, Fujishima A, Adachi T, Ueno H, Motomura T..  (2021)  Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors.,  52  [PMID:34808405] [10.1016/j.bmc.2021.116514]

Source

Source(1):

• Scientific Literature