4-(Bicyclo[1.1.1]pentan-1-ylamino)-2-((trans)-4-hydroxycyclohexyl-amino)pyrimidine-5-carboxamide

ID: ALA4862452

Chembl Id: CHEMBL4862452

PubChem CID: 70982438

Max Phase: Preclinical

Molecular Formula: C16H23N5O2

Molecular Weight: 317.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1cnc(N[C@H]2CC[C@H](O)CC2)nc1NC12CC(C1)C2

Standard InChI:  InChI=1S/C16H23N5O2/c17-13(23)12-8-18-15(19-10-1-3-11(22)4-2-10)20-14(12)21-16-5-9(6-16)7-16/h8-11,22H,1-7H2,(H2,17,23)(H2,18,19,20,21)/t9?,10-,11-,16?

Standard InChI Key:  IRUBRQUHIORGIW-QQRXUOGYSA-N

Alternative Forms

1. Parent:

   

   ALA4862452

   4-(1-Bicyclo[1.1.1]pentanylamino)-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide

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

Calculated Properties

Molecular Weight: 317.39

Molecular Weight (Monoisotopic): 317.1852

AlogP: 1.26

#Rotatable Bonds: 5

Polar Surface Area: 113.16

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.54

CX Basic pKa: 5.77

CX LogP: 0.83

CX LogD: 0.82

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.65

Np Likeness Score: -0.87

References

1. Nagy MA, Hilgraf R, Mortensen DS, Elsner J, Norris S, Tikhe J, Yoon W, Paisner D, Delgado M, Erdman P, Haelewyn J, Khambatta G, Xu L, Romanow WJ, Condroski K, Bahmanyar S, McCarrick M, Benish B, Blease K, LeBrun L, Moghaddam MF, Apuy J, Canan SS, Bennett BL, Satoh Y..  (2021)  Discovery of the c-Jun N-Terminal Kinase Inhibitor CC-90001.,  64  (24.0): [PMID:34894681] [10.1021/acs.jmedchem.1c01716]

Source

Source(1):

• Scientific Literature