ID: ALA5203992

Max Phase: Preclinical

Molecular Formula: C39H37ClN6O7

Molecular Weight: 737.21

Representations

Canonical SMILES:  CC1(C)[C@H](NC(=O)c2ccc3c(c2)C(=O)N(CCNc2cccc4c2C(=O)N(C2CCC(=O)NC2=O)C4=O)C3)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1

Standard InChI:  InChI=1S/C39H37ClN6O7/c1-38(2)36(39(3,4)37(38)53-23-11-10-21(18-41)26(40)17-23)44-31(48)20-8-9-22-19-45(33(50)25(22)16-20)15-14-42-27-7-5-6-24-30(27)35(52)46(34(24)51)28-12-13-29(47)43-32(28)49/h5-11,16-17,28,36-37,42H,12-15,19H2,1-4H3,(H,44,48)(H,43,47,49)/t28?,36-,37-

Standard InChI Key:  PZTVKFHYHJAYQQ-XUEBIDABSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 737.21

Molecular Weight (Monoisotopic): 736.2412

AlogP: 4.29

#Rotatable Bonds: 9

Polar Surface Area: 178.01

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 1.91

CX LogP: 4.18

CX LogD: 4.18

Aromatic Rings: 3

Heavy Atoms: 53

QED Weighted: 0.27

Np Likeness Score: -0.59

References

1. Guo L, Zhou Y, Nie X, Zhang Z, Zhang Z, Li C, Wang T, Tang W..  (2022)  A platform for the rapid synthesis of proteolysis targeting chimeras (Rapid-TAC) under miniaturized conditions.,  236  [PMID:35397401] [10.1016/j.ejmech.2022.114317]

Source

Source(1):

• Scientific Literature