ID: ALA4473548

Max Phase: Preclinical

Molecular Formula: C31H30N2O4

Molecular Weight: 494.59

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1CN(C(=O)CCCC(=O)N2C[C@@H](C)c3c2cc(O)c2ccccc32)c2cc(O)c3ccccc3c21

Standard InChI:  InChI=1S/C31H30N2O4/c1-18-16-32(24-14-26(34)20-8-3-5-10-22(20)30(18)24)28(36)12-7-13-29(37)33-17-19(2)31-23-11-6-4-9-21(23)27(35)15-25(31)33/h3-6,8-11,14-15,18-19,34-35H,7,12-13,16-17H2,1-2H3/t18-,19-/m1/s1

Standard InChI Key:  AGHOQYDPQAQJNL-RTBURBONSA-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: 494.59

Molecular Weight (Monoisotopic): 494.2206

AlogP: 6.17

#Rotatable Bonds: 4

Polar Surface Area: 81.08

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.47

CX Basic pKa:

CX LogP: 4.82

CX LogD: 4.79

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.36

Np Likeness Score: 0.10

References

1. De Ford C, Penchalaiah K, Kreft A, Humar M, Heydenreuter W, Kangani M, Sieber SA, Tietze LF, Merfort I..  (2019)  Bifunctional Duocarmycin Analogues as Inhibitors of Protein Tyrosine Kinases.,  82  (1): [PMID:30620194] [10.1021/acs.jnatprod.8b00233]

Source

Source(1):

• Scientific Literature