ID: ALA5082952

Max Phase: Preclinical

Molecular Formula: C41H65N6O16P

Molecular Weight: 928.97

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CC[C@H]2OCCNC(=O)CC[C@H](NC(=O)c3cc(OCC(C)C)cc(OCC(C)C)c3)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)OP(=O)(O)O)C(=O)N21

Standard InChI:  InChI=1S/C41H65N6O16P/c1-22(2)15-30(41(55)59-8)44-39(53)32-10-12-34-47(32)40(54)35(25(7)63-64(56,57)58)46-38(52)31(19-48)45-37(51)29(9-11-33(49)42-13-14-60-34)43-36(50)26-16-27(61-20-23(3)4)18-28(17-26)62-21-24(5)6/h16-18,22-25,29-32,34-35,48H,9-15,19-21H2,1-8H3,(H,42,49)(H,43,50)(H,44,53)(H,45,51)(H,46,52)(H2,56,57,58)/t25-,29+,30+,31+,32+,34-,35+/m1/s1

Standard InChI Key:  CUHDKQFMGBYHBI-QPAFJHMNSA-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: 928.97

Molecular Weight (Monoisotopic): 928.4195

AlogP: 0.26

#Rotatable Bonds: 17

Polar Surface Area: 306.79

Molecular Species: ACID

HBA: 14

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.34

CX Basic pKa:

CX LogP: -0.06

CX LogD: -3.49

Aromatic Rings: 1

Heavy Atoms: 64

QED Weighted: 0.08

Np Likeness Score: 0.24

References

1. Ryu S, Park JE, Ham YJ, Lim DC, Kwiatkowski NP, Kim DH, Bhunia D, Kim ND, Yaffe MB, Son W, Kim N, Choi TI, Swain P, Kim CH, Lee JY, Gray NS, Lee KS, Sim T..  (2022)  Novel Macrocyclic Peptidomimetics Targeting the Polo-Box Domain of Polo-Like Kinase 1.,  65  (3.0): [PMID:35029981] [10.1021/acs.jmedchem.1c01359]

Source

Source(1):

• Scientific Literature