ID: ALA3313962

Max Phase: Preclinical

Molecular Formula: C67H78N22O13

Molecular Weight: 1399.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[14C](=O)N[C@H](CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cn1C)C(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)CCCNC(=O)c5cccc(C(=O)O)c5)n(C)c4)n(C)c3)n(C)c2)n1

Standard InChI:  InChI=1S/C67H78N22O13/c1-38(90)72-47(16-19-71-60(94)49-26-42(32-84(49)5)74-62(96)51-27-43(33-86(51)7)75-63(97)52-29-45(35-87(52)8)77-65(99)55-68-20-23-82(55)3)58(92)80-54-37-89(10)56(79-54)66(100)78-46-30-53(88(9)36-46)64(98)76-44-28-50(85(6)34-44)61(95)73-41-25-48(83(4)31-41)59(93)70-18-13-22-81(2)21-12-17-69-57(91)39-14-11-15-40(24-39)67(101)102/h11,14-15,20,23-37,47H,12-13,16-19,21-22H2,1-10H3,(H,69,91)(H,70,93)(H,71,94)(H,72,90)(H,73,95)(H,74,96)(H,75,97)(H,76,98)(H,77,99)(H,78,100)(H,80,92)(H,101,102)/t47-/m1/s1/i38+2

Standard InChI Key:  NYLYSEOEFVLSBX-WRWUNAOLSA-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: 1399.50

Molecular Weight (Monoisotopic): 1398.6119

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. Raskatov JA, Puckett JW, Dervan PB..  (2014)  A C-14 labeled Py-Im polyamide localizes to a subcutaneous prostate cancer tumor.,  22  (16): [PMID:24780272] [10.1016/j.bmc.2014.04.010]

Source

Source(1):

• Scientific Literature