ID: ALA5092669

Max Phase: Preclinical

Molecular Formula: C27H31N5O7

Molecular Weight: 537.57

Molecule Type: Unknown

Representations

Canonical SMILES:  N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

Standard InChI:  InChI=1S/C27H31N5O7/c28-17(13-15-7-9-20(33)21(34)14-15)24(36)30-12-3-1-2-11-29-18-6-4-5-16-23(18)27(39)32(26(16)38)19-8-10-22(35)31-25(19)37/h4-7,9,14,17,19,29,33-34H,1-3,8,10-13,28H2,(H,30,36)(H,31,35,37)/t17-,19?/m0/s1

Standard InChI Key:  GTUJRUVNUQLCDT-KKFHFHRHSA-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: 537.57

Molecular Weight (Monoisotopic): 537.2223

AlogP: 0.77

#Rotatable Bonds: 11

Polar Surface Area: 191.16

Molecular Species: NEUTRAL

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.28

CX Basic pKa: 7.99

CX LogP: 0.65

CX LogD: 0.16

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.14

Np Likeness Score: -0.01

References

1. Fu D, Yuan Y, Qin F, Xu Y, Cui X, Li G, Yao S, Deng Y, Tang Z..  (2021)  Design, synthesis and biological evaluation of tyrosinase-targeting PROTACs.,  226  [PMID:34628235] [10.1016/j.ejmech.2021.113850]

Source

Source(1):

• Scientific Literature