ID: ALA4639844

Max Phase: Preclinical

Molecular Formula: C58H83N11O10

Molecular Weight: 1094.37

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)/C1=C/N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N1)C(N)=O

Standard InChI:  InChI=1S/C58H83N11O10/c1-9-36(8)48(49(59)70)66-51(72)40(30-37-19-12-10-13-20-37)61-50(71)39(29-33(2)3)62-52(73)43-23-17-27-68(43)57(78)42-32-60-47(35(6)7)58(79)69-28-18-25-45(69)54(75)65-46(34(4)5)55(76)63-41(31-38-21-14-11-15-22-38)56(77)67-26-16-24-44(67)53(74)64-42/h10-15,19-22,32-36,39-41,43-48,60H,9,16-18,23-31H2,1-8H3,(H2,59,70)(H,61,71)(H,62,73)(H,63,76)(H,64,74)(H,65,75)(H,66,72)/b42-32-/t36-,39-,40-,41-,43-,44-,45-,46-,47-,48-/m0/s1

Standard InChI Key:  VHZSUFXMZMOKFL-UPHHWZSUSA-N

Molecule Features

Natural Product: Yes

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: 1094.37

Molecular Weight (Monoisotopic): 1093.6324

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. van Stuijvenberg J, Proksch P, Fritz G..  (2020)  Targeting the DNA damage response (DDR) by natural compounds.,  28  (4): [PMID:31980363] [10.1016/j.bmc.2019.115279]

Source

Source(1):

• Scientific Literature