ID: ALA5278698

Max Phase: Preclinical

Molecular Formula: C148H211BBrF4N35O19

Molecular Weight: 2951.25

Representations

Canonical SMILES:  CC[C@@H](C)[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1cn(CCN2CCCc3cc(/C=C/C4=C(Br)C(/C=C/c5cc6c7c(c5)CCCN7CCC6)=[O+][B-](F)(C(F)(F)F)O4)ccc32)nn1)NC(=O)[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](N)CC(C)C)C1CCCCC1)[C@H](C)CC)C1CCCCC1)[C@H](C)CC)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C148H211BBrF4N35O19/c1-9-89(6)122(140(203)176-114(65-57-93-37-18-13-19-38-93)131(194)172-112(51-30-72-168-146(162)163)133(196)181-124(91(8)11-3)141(204)178-115(84-95-54-62-106(190)63-55-95)136(199)170-108(128(157)191)64-56-92-35-16-12-17-36-92)180-132(195)109(48-26-27-69-155)175-142(205)125(99-40-20-14-21-41-99)183-135(198)113(52-31-73-169-147(164)165)174-139(202)123(90(7)10-2)182-138(201)116(85-97-53-61-98-39-24-25-44-101(98)81-97)177-130(193)110(49-28-70-166-144(158)159)173-137(200)117(179-143(206)126(100-42-22-15-23-43-100)184-134(197)111(50-29-71-167-145(160)161)171-129(192)107(156)79-88(4)5)86-105-87-189(186-185-105)78-77-187-74-32-45-102-80-94(58-66-118(102)187)59-67-119-121(150)120(208-149(154,207-119)148(151,152)153)68-60-96-82-103-46-33-75-188-76-34-47-104(83-96)127(103)188/h12-13,16-19,24-25,35-39,44,53-55,58-63,66-68,80-83,87-91,99-100,107-117,122-126,190H,9-11,14-15,20-23,26-34,40-43,45-52,56-57,64-65,69-79,84-86,155-156H2,1-8H3,(H2,157,191)(H,170,199)(H,171,192)(H,172,194)(H,173,200)(H,174,202)(H,175,205)(H,176,203)(H,177,193)(H,178,204)(H,179,206)(H,180,195)(H,181,196)(H,182,201)(H,183,198)(H,184,197)(H4,158,159,166)(H4,160,161,167)(H4,162,163,168)(H4,164,165,169)/b67-59+,68-60+/t89-,90-,91-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,122-,123-,124-,125-,126-,149?/m1/s1

Standard InChI Key:  JBBOXDXMZWFWRD-YLQIXAEUSA-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: 2951.25

Molecular Weight (Monoisotopic): 2948.5833

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. Okamoto H, Murano SA, Ikekawa K, Katsuyama M, Konno S, Taguchi A, Takayama K, Taniguchi A, Hayashi Y..  (2023)  Inactivation of myostatin by photooxygenation using functionalized d-peptides.,  14  (2.0): [PMID:36846372] [10.1039/d2md00425a]

Source

Source(1):

• Scientific Literature