ID: ALA5270830

Max Phase: Preclinical

Molecular Formula: C144H212BBrF4N36O19

Molecular Weight: 2918.22

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](CCCCN)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](Cc1cn(CCN2CCCc3cc(/C=C/C4=C(Br)C(/C=C/c5cc6c7c(c5)CCCN7CCC6)=[O+][B-](F)(C(F)(F)F)O4)ccc32)nn1)C(N)=O

Standard InChI:  InChI=1S/C144H212BBrF4N36O19/c1-9-86(6)118(136(200)173-110(61-54-89-34-15-12-16-35-89)128(192)169-108(49-29-69-165-142(159)160)130(194)178-120(88(8)11-3)137(201)176-112(81-91-52-59-102(187)60-53-91)133(197)174-111(124(154)188)83-101-84-186(183-182-101)75-74-184-71-31-42-98-77-90(55-62-114(98)184)56-63-115-117(146)116(205-145(150,204-115)144(147,148)149)64-57-92-79-99-43-32-72-185-73-33-44-100(80-92)123(99)185)177-129(193)105(46-24-26-66-152)172-139(203)122(96-39-19-14-20-40-96)181-132(196)109(50-30-70-166-143(161)162)170-135(199)119(87(7)10-2)179-134(198)113(82-93-51-58-94-36-21-22-41-97(94)78-93)175-127(191)106(47-27-67-163-140(155)156)168-126(190)104(45-23-25-65-151)171-138(202)121(95-37-17-13-18-38-95)180-131(195)107(48-28-68-164-141(157)158)167-125(189)103(153)76-85(4)5/h12,15-16,21-22,34-36,41,51-53,55-60,62-64,77-80,84-88,95-96,103-113,118-122,187H,9-11,13-14,17-20,23-33,37-40,42-50,54,61,65-76,81-83,151-153H2,1-8H3,(H2,154,188)(H,167,189)(H,168,190)(H,169,192)(H,170,199)(H,171,202)(H,172,203)(H,173,200)(H,174,197)(H,175,191)(H,176,201)(H,177,193)(H,178,194)(H,179,198)(H,180,195)(H,181,196)(H4,155,156,163)(H4,157,158,164)(H4,159,160,165)(H4,161,162,166)/b63-56+,64-57+/t86-,87-,88-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,118-,119-,120-,121-,122-,145?/m1/s1

Standard InChI Key:  ZJLKKXJWTTXULV-TYAYIRQJSA-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: 2918.22

Molecular Weight (Monoisotopic): 2915.5942

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