3-[(3-{[3-({4-[4-(4-{5-[(2R)-2-acetamido-4-[(1-methyl-4-{1-methyl-4-[1-methyl-4-(1-methyl-1H-imidazole-2-amido)-1H-pyrrole-2-amido]-1H-pyrrole-2-amido}-1H-pyrrol-2-yl)formamido]butanamido]-1-methyl-1H-imidazole-2-amido}-1-methyl-1H-pyrrole-2-amido)-1-methyl-1H-pyrrole-2-amido]-1-methyl-1H-pyrrol-2-yl}formamido)propyl](methyl)amino}propyl)carbamoyl]benzoic acid

ID: ALA3342645

Chembl Id: CHEMBL3342645

PubChem CID: 118722244

Max Phase: Preclinical

Molecular Formula: C67H78N22O13

Molecular Weight: 1399.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@H](CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cn1C)C(=O)Nc1cnc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)CCCN[14C](=O)c5cccc([14C](=O)O)c5)n(C)c4)n(C)c3)n(C)c2)n1C

Standard InChI:  InChI=1S/C67H78N22O13/c1-38(90)73-47(16-19-71-60(94)49-26-42(33-84(49)5)75-62(96)51-27-43(34-86(51)7)76-63(97)52-29-45(36-87(52)8)78-65(99)55-68-20-23-82(55)3)58(92)80-54-31-72-56(89(54)10)66(100)79-46-30-53(88(9)37-46)64(98)77-44-28-50(85(6)35-44)61(95)74-41-25-48(83(4)32-41)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,73,90)(H,74,95)(H,75,96)(H,76,97)(H,77,98)(H,78,99)(H,79,100)(H,80,92)(H,101,102)/t47-/m1/s1/i57+2,67+2

Standard InChI Key:  QQASMNUBKLRIJX-MLAJZKQWSA-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

Calculated 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, Szablowski JO, Dervan PB..  (2014)  Tumor xenograft uptake of a pyrrole-imidazole (Py-Im) polyamide varies as a function of cell line grafted.,  57  (20): [PMID:25238175] [10.1021/jm500964c]

Source

Source(1):

• Scientific Literature