ID: ALA1241135

Max Phase: Preclinical

Molecular Formula: C30H49FN10O7

Molecular Weight: 680.78

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)CCCNC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O

Standard InChI:  InChI=1S/C30H49FN10O7/c1-16(2)14-23(28(46)38-17(3)25(43)40-22(24(33)42)15-18-8-10-19(31)11-9-18)41-27(45)21(7-5-13-37-30(35)48)39-26(44)20(32)6-4-12-36-29(34)47/h8-11,16-17,20-23H,4-7,12-15,32H2,1-3H3,(H2,33,42)(H,38,46)(H,39,44)(H,40,43)(H,41,45)(H3,34,36,47)(H3,35,37,48)/t17-,20-,21-,22-,23-/m0/s1

Standard InChI Key:  UAPDYJVSMFVOPB-RSYUGDCRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 680.78

Molecular Weight (Monoisotopic): 680.3770

AlogP: -1.92

#Rotatable Bonds: 21

Polar Surface Area: 295.75

Molecular Species: NEUTRAL

HBA: 8

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.77

CX Basic pKa: 7.84

CX LogP: -2.66

CX LogD: -3.23

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.07

Np Likeness Score: -0.26

References

1. Sridhar J, Akula N, Pattabiraman N..  (2006)  Selectivity and potency of cyclin-dependent kinase inhibitors.,  8  (1): [PMID:16584130] [10.1208/aapsj080125]

Source

Source(1):

• Scientific Literature