methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxy-propanoate

ID: ALA4449240

Chembl Id: CHEMBL4449240

PubChem CID: 155520561

Max Phase: Preclinical

Molecular Formula: C37H62N6O8

Molecular Weight: 718.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)OC

Standard InChI:  InChI=1S/C37H62N6O8/c1-11-43(12-2)20-14-13-15-28(34(48)42-30(22-44)36(50)51-10)40-35(49)29(21-23(3)4)41-32(46)25(6)38-31(45)24(5)39-33(47)26-16-18-27(19-17-26)37(7,8)9/h16-19,23-25,28-30,44H,11-15,20-22H2,1-10H3,(H,38,45)(H,39,47)(H,40,49)(H,41,46)(H,42,48)/t24-,25-,28-,29-,30-/m0/s1

Standard InChI Key:  SQWGTAUPVFPVAQ-NDOOMZCZSA-N

Alternative Forms

1. Parent:

   

   ALA4449240

   ---

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: 718.94

Molecular Weight (Monoisotopic): 718.4629

AlogP: 1.79

#Rotatable Bonds: 21

Polar Surface Area: 195.27

Molecular Species: BASE

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.70

CX Basic pKa: 10.30

CX LogP: 2.08

CX LogD: -0.58

Aromatic Rings: 1

Heavy Atoms: 51

QED Weighted: 0.08

Np Likeness Score: -0.37

References

1. Xiong Y, Greschik H, Johansson C, Seifert L, Bacher J, Park KS, Babault N, Martini M, Fagan V, Li F, Chau I, Christott T, Dilworth D, Barsyte-Lovejoy D, Vedadi M, Arrowsmith CH, Brennan P, Fedorov O, Jung M, Farnie G, Liu J, Oppermann U, Schüle R, Jin J..  (2019)  Discovery of a Potent and Selective Fragment-like Inhibitor of Methyllysine Reader Protein Spindlin 1 (SPIN1).,  62  (20): [PMID:31260300] [10.1021/acs.jmedchem.9b00522]

Source

Source(1):

• Scientific Literature