ID: ALA4164962

Max Phase: Preclinical

Molecular Formula: C166H249N51O54S8

Molecular Weight: 4079.66

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)[C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H]3NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC3=O)C(=O)NCC(=O)N[C@@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N4)C(=O)N2

Standard InChI:  InChI=1S/C166H249N51O54S8/c1-9-77(4)127-160(267)205-108(67-224)145(252)195-99(52-83-31-37-87(227)38-32-83)141(248)199-102(61-218)134(241)181-57-122(231)188-94(25-17-47-178-165(173)174)138(245)207-110-69-272-273-70-111-136(243)182-58-123(232)187-93(23-14-15-45-167)137(244)200-103(62-219)144(251)185-81(8)131(238)206-117(156(263)214-127)76-279-275-72-113-151(258)186-80(7)130(237)198-104(63-220)147(254)209-114(153(260)192-95(26-18-48-179-166(175)176)139(246)191-92(24-16-46-177-164(171)172)133(240)184-60-125(234)216-49-19-27-118(216)158(265)215-129(79(6)11-3)159(266)197-101(163(270)271)53-84-33-39-88(228)40-34-84)73-276-277-74-115(210-149(256)107(66-223)204-157(264)119-28-20-50-217(119)162(269)97(42-44-121(170)230)193-140(247)96(41-43-120(169)229)190-132(239)90(168)54-85-56-180-91-22-13-12-21-89(85)91)155(262)203-105(64-221)146(253)202-109(68-225)150(257)213-128(78(5)10-2)161(268)212-116(75-278-274-71-112(152(259)211-113)189-124(233)59-183-135(110)242)154(261)196-100(55-126(235)236)143(250)194-98(51-82-29-35-86(226)36-30-82)142(249)201-106(65-222)148(255)208-111/h12-13,21-22,29-40,56,77-81,90,92-119,127-129,180,218-228H,9-11,14-20,23-28,41-55,57-76,167-168H2,1-8H3,(H2,169,229)(H2,170,230)(H,181,241)(H,182,243)(H,183,242)(H,184,240)(H,185,251)(H,186,258)(H,187,232)(H,188,231)(H,189,233)(H,190,239)(H,191,246)(H,192,260)(H,193,247)(H,194,250)(H,195,252)(H,196,261)(H,197,266)(H,198,237)(H,199,248)(H,200,244)(H,201,249)(H,202,253)(H,203,262)(H,204,264)(H,205,267)(H,206,238)(H,207,245)(H,208,255)(H,209,254)(H,210,256)(H,211,259)(H,212,268)(H,213,257)(H,214,263)(H,215,265)(H,235,236)(H,270,271)(H4,171,172,177)(H4,173,174,178)(H4,175,176,179)/t77-,78-,79-,80-,81-,90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117+,118-,119-,127-,128-,129-/m0/s1

Standard InChI Key:  ZWTCQJRXWFBQTR-ZIPVEUOGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 4079.66

Molecular Weight (Monoisotopic): 4076.6072

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. Moe MK, Haug T, Sydnes MO, Sperstad SV, Li C, Vaagsfjord LC, de la Vega E, Stensvåg K..  (2018)  Paralithocins, Antimicrobial Peptides with Unusual Disulfide Connectivity from the Red King Crab, Paralithodes camtschaticus.,  81  (1): [PMID:29338238] [10.1021/acs.jnatprod.7b00780]

Source

Source(1):

• Scientific Literature