ID: ALA5184529

Max Phase: Preclinical

Molecular Formula: C151H215N33O35

Molecular Weight: 3052.58

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](Cc1ccc(O)cc1)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/C151H215N33O35/c1-92(2)81-114(163-130(194)86-122(188)113(82-95-33-14-12-15-34-95)173-143(206)119(55-60-127(158)191)177(10)146(209)131(93(3)4)174-147(210)217-91-97-35-16-13-17-36-97)139(202)162-94(5)144(207)178(11)121(83-96-47-51-103(187)52-48-96)145(208)180-73-32-46-120(180)142(205)160-72-77-215-79-80-216-78-76-179-88-100(175-176-179)87-161-133(196)107(167-135(198)108(40-23-28-68-153)168-136(199)110(42-25-30-70-155)170-138(201)112(54-59-126(157)190)172-141(204)116(90-186)165-129(193)64-75-182-118-45-21-19-38-105(118)149(8,9)151(182)66-62-99-85-102(184(213)214)50-57-124(99)219-151)43-26-31-71-159-132(195)106(39-22-27-67-152)166-134(197)109(41-24-29-69-154)169-137(200)111(53-58-125(156)189)171-140(203)115(89-185)164-128(192)63-74-181-117-44-20-18-37-104(117)148(6,7)150(181)65-61-98-84-101(183(211)212)49-56-123(98)218-150/h12-21,33-38,44-45,47-52,56-57,61,65,84-85,88,92-94,106-116,119-122,131,185-188H,22-32,39-43,46,53-55,58-60,62-64,66-83,86-87,89-91,152-155H2,1-11H3,(H2,156,189)(H2,157,190)(H2,158,191)(H,159,195)(H,160,205)(H,161,196)(H,162,202)(H,163,194)(H,164,192)(H,165,193)(H,166,197)(H,167,198)(H,168,199)(H,169,200)(H,170,201)(H,171,203)(H,172,204)(H,173,206)(H,174,210)/t94-,106-,107-,108-,109-,110-,111-,112?,113-,114-,115-,116-,119-,120-,121+,122-,131-,150+,151+/m0/s1

Standard InChI Key:  SQKBSPJLGLPLAW-LPHOTGGXSA-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: 3052.58

Molecular Weight (Monoisotopic): 3050.6058

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