ID: ALA374083

Max Phase: Preclinical

Molecular Formula: C50H49ClF5N7O9

Molecular Weight: 908.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)NCCC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=O)N1C/C(=C\c2ccccc2F)C(=O)/C(=C/c2ccccc2F)C1)C(=O)c1ccccc1)C(=O)CCl.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C48H48ClF2N7O7.C2HF3O2/c49-27-40(59)38(20-11-23-54-48(52)53)56-47(65)43(45(63)31-14-5-2-6-15-31)57-46(64)39(24-30-12-3-1-4-13-30)55-41(60)21-22-42(61)58-28-34(25-32-16-7-9-18-36(32)50)44(62)35(29-58)26-33-17-8-10-19-37(33)51;3-2(4,5)1(6)7/h1-10,12-19,25-26,38-39,43H,11,20-24,27-29H2,(H,55,60)(H,56,65)(H,57,64)(H4,52,53,54);(H,6,7)/b34-25+,35-26+;/t38-,39-,43+;/m1./s1

Standard InChI Key:  OGZQEGKRRLPTTQ-MRBBKXDSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 908.40

Molecular Weight (Monoisotopic): 907.3272

AlogP: 4.27

#Rotatable Bonds: 20

Polar Surface Area: 220.72

Molecular Species: BASE

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.46

CX Basic pKa: 11.89

CX LogP: 4.12

CX LogD: 2.40

Aromatic Rings: 4

Heavy Atoms: 65

QED Weighted: 0.01

Np Likeness Score: -0.27

References

1. Sun A, Shoji M, Lu YJ, Liotta DC, Snyder JP..  (2006)  Synthesis of EF24-tripeptide chloromethyl ketone: a novel curcumin-related anticancer drug delivery system.,  49  (11): [PMID:16722634] [10.1021/jm051141k]

Source

Source(1):

• Scientific Literature