NA

ID: ALA4632937

Chembl Id: CHEMBL4632937

PubChem CID: 156010460

Max Phase: Preclinical

Molecular Formula: C161H241ClN38O36

Molecular Weight: 3284.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCNC(=O)Cn1nnc2c1CC[C@H]1[C@@H](CC2)[C@H]1COC(=O)NCCOCCOCCNC(=O)CCCCC[N+]1=C(/C=C/C=C2/N(C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(=O)N[C@@H](CC(C)C)C(=O)O.[Cl-]

Standard InChI:  InChI=1S/C161H240N38O36.ClH/c1-13-95(6)136(149(223)186-116(156(230)231)83-94(4)5)188-143(217)114(85-98-53-57-100(203)58-54-98)185-148(222)125-45-30-74-195(125)152(226)111(39-27-68-172-158(167)168)181-138(212)108(38-26-67-171-157(165)166)180-147(221)124-44-29-73-194(124)151(225)110(37-20-22-65-162)182-142(216)115(86-130(164)204)184-139(213)109(62-64-135(209)210)179-141(215)113(84-97-51-55-99(202)56-52-97)183-140(214)112(82-93(2)3)177-132(206)88-175-145(219)122-42-28-72-193(122)153(227)118(91-201)187-144(218)117(90-200)178-133(207)87-174-137(211)96(7)176-146(220)123-43-31-75-196(123)154(228)127-47-33-77-198(127)155(229)126-46-32-76-197(126)150(224)106(163)36-21-23-66-169-134(208)89-199-121-63-60-102-101(59-61-107(121)189-190-199)103(102)92-235-159(232)173-70-79-234-81-80-233-78-69-170-131(205)50-15-14-24-71-192-120-41-19-17-35-105(120)161(10,11)129(192)49-25-48-128-160(8,9)104-34-16-18-40-119(104)191(128)12;/h16-19,25,34-35,40-41,48-49,51-58,93-96,101-103,106,108-118,122-127,136,200-201H,13-15,20-24,26-33,36-39,42-47,50,59-92,162-163H2,1-12H3,(H31-,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,230,231,232);1H/t95-,96-,101+,102-,103+,106-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,122-,123-,124-,125-,126-,127-,136-;/m0./s1

Standard InChI Key:  ZBTXYEHRRIXPCI-MCMOPRLMSA-N

Molecule Features

Natural Product: No

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

Calculated Properties

Molecular Weight: 3284.93

Molecular Weight (Monoisotopic): 3282.8190

AlogP: ┄

#Rotatable Bonds: ┄

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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. Nikan M, Tanowitz M, Dwyer CA, Jackson M, Gaus HJ, Swayze EE, Rigo F, Seth PP, Prakash TP..  (2020)  Targeted Delivery of Antisense Oligonucleotides Using Neurotensin Peptides.,  63  (15): [PMID:32677436] [10.1021/acs.jmedchem.0c00840]

Source

Source(1):

• Scientific Literature