ID: ALA5184641

Max Phase: Preclinical

Molecular Formula: C175H264N50O54

Molecular Weight: 3932.33

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)O

Standard InChI:  InChI=1S/C175H264N50O54/c1-15-88(9)139(168(273)214-119(75-135(244)245)161(266)209-113(68-98-49-53-101(231)54-50-98)162(267)223-141(92(13)228)170(275)204-108(55-56-133(240)241)152(257)207-110(65-95-37-22-18-23-38-95)154(259)196-90(11)143(248)200-105(43-28-31-59-178)150(255)212-118(74-134(242)243)160(265)211-117(72-127(182)234)163(268)224-142(93(14)229)171(276)216-121(173(278)279)76-136(246)247)220-132(239)80-193-148(253)122(82-226)217-151(256)106(44-32-60-189-174(184)185)202-158(263)114(69-99-77-188-84-195-99)213-169(274)140(89(10)16-2)222-153(258)107(45-33-61-190-175(186)187)203-164(269)123(83-227)218-155(260)109(63-85(3)4)206-157(262)112(67-97-47-51-100(230)52-48-97)208-149(254)104(42-27-30-58-177)198-129(236)78-192-147(252)115(70-125(180)232)210-159(264)116(71-126(181)233)199-130(237)79-191-146(251)103(41-26-29-57-176)201-156(261)111(66-96-39-24-19-25-40-96)205-144(249)91(12)197-167(272)138(87(7)8)219-131(238)81-194-166(271)137(86(5)6)221-165(270)124-46-34-62-225(124)172(277)120(73-128(183)235)215-145(250)102(179)64-94-35-20-17-21-36-94/h17-25,35-40,47-54,77,84-93,102-124,137-142,226-231H,15-16,26-34,41-46,55-76,78-83,176-179H2,1-14H3,(H2,180,232)(H2,181,233)(H2,182,234)(H2,183,235)(H,188,195)(H,191,251)(H,192,252)(H,193,253)(H,194,271)(H,196,259)(H,197,272)(H,198,236)(H,199,237)(H,200,248)(H,201,261)(H,202,263)(H,203,269)(H,204,275)(H,205,249)(H,206,262)(H,207,257)(H,208,254)(H,209,266)(H,210,264)(H,211,265)(H,212,255)(H,213,274)(H,214,273)(H,215,250)(H,216,276)(H,217,256)(H,218,260)(H,219,238)(H,220,239)(H,221,270)(H,222,258)(H,223,267)(H,224,268)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,278,279)(H4,184,185,189)(H4,186,187,190)/t88-,89-,90-,91-,92+,93+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,137-,138-,139-,140-,141-,142-/m0/s1

Standard InChI Key:  GRDPYSIOVGIZOR-DQFNJLHGSA-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: 3932.33

Molecular Weight (Monoisotopic): 3929.9449

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. Schmidt CA, Cooke I, Wilson DT, Miller DJ, Peigneur S, Tytgat J, Field M, Takjoo R, Smout MJ, Loukas A, Daly NL..  (2022)  Newly Discovered Peptides from the Coral Heliofungia actiniformis Show Structural and Functional Diversity.,  85  (7.0): [PMID:35829679] [10.1021/acs.jnatprod.2c00325]

Source

Source(1):

• Scientific Literature