ID: ALA5285634

Max Phase: Preclinical

Molecular Formula: C165H251BBrF4N43O34

Molecular Weight: 3547.80

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC(c1ccccc1)c1ccccc1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](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(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC)[C@@H](C)CC

Standard InChI:  InChI=1S/C165H251BBrF4N43O34/c1-17-92(11)133(205-139(224)96(15)188-140(225)116(59-64-131(222)223)196-156(241)134(93(12)18-2)206-147(232)114(50-34-70-187-164(182)183)192-154(239)124(88-216)204-150(235)119(82-99-51-56-107(218)57-52-99)198-143(228)113(49-33-69-186-163(180)181)195-159(244)137(97(16)217)209-152(237)121(85-129(175)220)199-145(230)115(58-63-128(174)219)193-141(226)109(47-31-67-184-161(176)177)189-130(221)84-108(101-38-23-21-24-39-101)102-40-25-22-26-41-102)155(240)194-111(46-28-30-66-173)146(231)207-135(94(13)19-3)158(243)201-120(83-106-86-214(211-210-106)75-74-212-71-35-42-103-79-98(53-60-125(103)212)54-61-126-132(167)127(248-166(171,247-126)165(168,169)170)62-55-100-80-104-43-36-72-213-73-37-44-105(81-100)138(104)213)151(236)208-136(95(14)20-4)157(242)200-118(77-90(7)8)149(234)203-123(87-215)153(238)191-110(45-27-29-65-172)142(227)197-117(76-89(5)6)148(233)190-112(48-32-68-185-162(178)179)144(229)202-122(160(245)246)78-91(9)10/h21-26,38-41,51-57,60-62,79-81,86,89-97,108-124,133-137,215-218H,17-20,27-37,42-50,58-59,63-78,82-85,87-88,172-173H2,1-16H3,(H2,174,219)(H2,175,220)(H,188,225)(H,189,221)(H,190,233)(H,191,238)(H,192,239)(H,193,226)(H,194,240)(H,195,244)(H,196,241)(H,197,227)(H,198,228)(H,199,230)(H,200,242)(H,201,243)(H,202,229)(H,203,234)(H,204,235)(H,205,224)(H,206,232)(H,207,231)(H,208,236)(H,209,237)(H,222,223)(H,245,246)(H4,176,177,184)(H4,178,179,185)(H4,180,181,186)(H4,182,183,187)/b61-54+,62-55+/t92-,93-,94-,95-,96-,97+,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,133-,134-,135-,136-,137-,166?/m0/s1

Standard InChI Key:  IGGPMVOPJOJOOJ-OZGUNAFCSA-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: 3547.80

Molecular Weight (Monoisotopic): 3544.8446

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