ID: ALA3314188

Max Phase: Preclinical

Molecular Formula: C73H96F5N19O14

Molecular Weight: 1558.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)C1CC2CCCCC2N1C(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)/C=C/c1c(F)c(F)c(F)c(F)c1F)C1Cc2ccccc2C1)C1Cc2ccccc2C1)C(=O)O

Standard InChI:  InChI=1S/C73H96F5N19O14/c74-55-44(56(75)58(77)59(78)57(55)76)21-22-53(100)89-45(16-7-23-85-71(79)80)62(102)90-46(17-8-24-86-72(81)82)67(107)95-26-10-20-50(95)68(108)96-34-43(99)32-51(96)64(104)88-33-54(101)93-60(41-27-36-11-1-2-12-37(36)28-41)66(106)92-48(35-98)63(103)94-61(42-29-38-13-3-4-14-39(38)30-42)69(109)97-49-19-6-5-15-40(49)31-52(97)65(105)91-47(70(110)111)18-9-25-87-73(83)84/h1-4,11-14,21-22,40-43,45-52,60-61,98-99H,5-10,15-20,23-35H2,(H,88,104)(H,89,100)(H,90,102)(H,91,105)(H,92,106)(H,93,101)(H,94,103)(H,110,111)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/b22-21+/t40?,43-,45-,46+,47+,48+,49?,50+,51+,52?,60+,61-/m1/s1

Standard InChI Key:  FIDHGIKFNZHFCK-YJFJNSRTSA-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: 1558.68

Molecular Weight (Monoisotopic): 1557.7304

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. Avdieiev S, Gera L, Havrylyuk D, Hodges RS, Lesyk R, Ribrag V, Vassetzky Y, Kavsan V..  (2014)  Bradykinin antagonists and thiazolidinone derivatives as new potential anti-cancer compounds.,  22  (15): [PMID:25012567] [10.1016/j.bmc.2014.06.046]

Source

Source(1):

• Scientific Literature