ID: ALA5184180

Max Phase: Preclinical

Molecular Formula: C151H215N33O34

Molecular Weight: 3036.58

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCOCCOCCn1cc(CNC(=O)[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CCN2c3ccccc3C(C)(C)[C@]23C=Cc2cc([N+](=O)[O-])ccc2O3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)C(CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CCN2c3ccccc3C(C)(C)[C@]23CCc2cc([N+](=O)[O-])ccc2O3)nn1

Standard InChI:  InChI=1S/C151H215N33O34/c1-93(2)82-114(163-130(193)87-122(187)113(83-96-36-15-12-16-37-96)173-143(205)119(56-61-127(158)190)177(10)146(208)131(94(3)4)174-147(209)216-92-98-40-19-14-20-41-98)139(201)162-95(5)144(206)178(11)121(84-97-38-17-13-18-39-97)145(207)180-74-35-51-120(180)142(204)160-73-78-214-80-81-215-79-77-179-89-101(175-176-179)88-161-133(195)107(167-135(197)108(45-26-31-69-153)168-136(198)110(47-28-33-71-155)170-138(200)112(55-60-126(157)189)172-141(203)116(91-186)165-129(192)65-76-182-118-50-24-22-43-105(118)149(8,9)151(182)67-63-100-86-103(184(212)213)53-58-124(100)218-151)48-29-34-72-159-132(194)106(44-25-30-68-152)166-134(196)109(46-27-32-70-154)169-137(199)111(54-59-125(156)188)171-140(202)115(90-185)164-128(191)64-75-181-117-49-23-21-42-104(117)148(6,7)150(181)66-62-99-85-102(183(210)211)52-57-123(99)217-150/h12-24,36-43,49-50,52-53,57-58,62,66,85-86,89,93-95,106-116,119-122,131,185-187H,25-35,44-48,51,54-56,59-61,63-65,67-84,87-88,90-92,152-155H2,1-11H3,(H2,156,188)(H2,157,189)(H2,158,190)(H,159,194)(H,160,204)(H,161,195)(H,162,201)(H,163,193)(H,164,191)(H,165,192)(H,166,196)(H,167,197)(H,168,198)(H,169,199)(H,170,200)(H,171,202)(H,172,203)(H,173,205)(H,174,209)/t95-,106-,107-,108-,109-,110-,111-,112?,113-,114-,115-,116-,119-,120-,121+,122-,131-,150+,151+/m0/s1

Standard InChI Key:  QGUDJRLYHSLQDK-JNJOEZQJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 3036.58

Molecular Weight (Monoisotopic): 3034.6109

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. Li Z, Li H, Jiang F, Wang Z, Zhang W..  (2022)  Cathepsin D inhibitors based on tasiamide B derivatives with cell membrane permeability.,  57  [PMID:35121401] [10.1016/j.bmc.2022.116646]

Source

Source(1):

• Scientific Literature