ID: ALA5272570

Max Phase: Preclinical

Molecular Formula: C145H230N46O31S2

Molecular Weight: 3177.86

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O

Standard InChI:  InChI=1S/C145H230N46O31S2/c1-9-80(5)117(191-131(210)101(51-53-114(153)195)171-120(199)90(151)40-31-60-162-143(155)156)140(219)180-97(47-25-30-59-150)130(209)190-118(81(6)10-2)141(220)186-106(68-86-72-166-92-42-20-18-39-89(86)92)135(214)182-104(66-84-36-15-12-16-37-84)132(211)178-100(50-52-113(152)194)128(207)185-108(70-115(154)196)137(216)177-99(49-33-62-164-145(159)160)124(203)175-98(48-32-61-163-144(157)158)125(204)179-102(54-63-224-8)129(208)174-95(45-23-28-57-148)126(205)183-105(67-85-71-165-91-41-19-17-38-88(85)91)134(213)176-94(44-22-27-56-147)123(202)172-93(43-21-26-55-146)122(201)173-96(46-24-29-58-149)127(206)184-107(69-87-73-161-78-168-87)136(215)189-111(76-193)138(217)188-110(75-192)121(200)167-74-116(197)170-112(77-223)139(218)169-82(7)119(198)181-103(65-83-34-13-11-14-35-83)133(212)187-109(142(221)222)64-79(3)4/h11-20,34-39,41-42,71-73,78-82,90,93-112,117-118,165-166,192-193,223H,9-10,21-33,40,43-70,74-77,146-151H2,1-8H3,(H2,152,194)(H2,153,195)(H2,154,196)(H,161,168)(H,167,200)(H,169,218)(H,170,197)(H,171,199)(H,172,202)(H,173,201)(H,174,208)(H,175,203)(H,176,213)(H,177,216)(H,178,211)(H,179,204)(H,180,219)(H,181,198)(H,182,214)(H,183,205)(H,184,206)(H,185,207)(H,186,220)(H,187,212)(H,188,217)(H,189,215)(H,190,209)(H,191,210)(H,221,222)(H4,155,156,162)(H4,157,158,163)(H4,159,160,164)/t80-,81-,82-,90-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,117-,118-/m0/s1

Standard InChI Key:  UHRZUIJSMNTBTJ-DZTXLMLESA-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: 3177.86

Molecular Weight (Monoisotopic): 3175.7277

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. Kang S, Kang BH..  (2022)  Structure, Function, and Inhibitors of the Mitochondrial Chaperone TRAP1.,  65  (24.0): [PMID:36507721] [10.1021/acs.jmedchem.2c01633]

Source

Source(1):

• Scientific Literature