(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]-5-oxo-pentanoyl]amino]-3-methyl-pentanoyl]amino]hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-oxo-pentanoyl]amino]-4-oxo-butanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]-[2-[2-[3-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-1-carboxy-2-methyl-propyl]carbamoyl]pentyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-3-oxo-propoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-3-methyl-butanoic acid

ID: ALA5094997

Chembl Id: CHEMBL5094997

PubChem CID: 166625354

Max Phase: Preclinical

Molecular Formula: C186H291N53O37S

Molecular Weight: 3893.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N(CCOCCOCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C)CCOCCOCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)O)C(C)C

Standard InChI:  InChI=1S/C186H291N53O37S/c1-14-110(11)156(238-168(255)136(62-64-150(195)241)216-158(245)123(193)48-39-74-205-184(197)198)179(266)225-132(57-31-37-72-191)167(254)237-157(111(12)15-2)180(267)234-145(94-116-101-211-127-52-26-22-47-122(116)127)175(262)229-141(90-112-42-17-16-18-43-112)171(258)223-135(61-63-149(194)240)163(250)233-148(97-151(196)242)178(265)222-134(60-41-76-207-186(201)202)159(246)218-133(59-40-75-206-185(199)200)160(247)224-137(67-87-277-13)164(251)217-129(54-28-34-69-188)162(249)230-142(91-113-98-208-124-49-23-19-44-119(113)124)172(259)219-128(53-27-33-68-187)161(248)226-138(58-32-38-73-192)181(268)239(77-81-275-85-83-273-79-65-152(243)214-146(95-117-102-203-104-212-117)176(263)231-143(92-114-99-209-125-50-24-20-45-120(114)125)173(260)227-139(88-106(3)4)169(256)220-130(55-29-35-70-189)165(252)235-154(108(7)8)182(269)270)78-82-276-86-84-274-80-66-153(244)215-147(96-118-103-204-105-213-118)177(264)232-144(93-115-100-210-126-51-25-21-46-121(115)126)174(261)228-140(89-107(5)6)170(257)221-131(56-30-36-71-190)166(253)236-155(109(9)10)183(271)272/h16-26,42-47,49-52,98-111,123,128-148,154-157,208-211H,14-15,27-41,48,53-97,187-193H2,1-13H3,(H2,194,240)(H2,195,241)(H2,196,242)(H,203,212)(H,204,213)(H,214,243)(H,215,244)(H,216,245)(H,217,251)(H,218,246)(H,219,259)(H,220,256)(H,221,257)(H,222,265)(H,223,258)(H,224,247)(H,225,266)(H,226,248)(H,227,260)(H,228,261)(H,229,262)(H,230,249)(H,231,263)(H,232,264)(H,233,250)(H,234,267)(H,235,252)(H,236,253)(H,237,254)(H,238,255)(H,269,270)(H,271,272)(H4,197,198,205)(H4,199,200,206)(H4,201,202,207)/t110-,111-,123-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,154-,155-,156-,157-/m0/s1

Standard InChI Key:  KIPQHQJCGKEPIG-WVKQCSFESA-N

Alternative Forms

1. Parent:

   

   ALA5094997

   ---

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

Calculated Properties

Molecular Weight: 3893.77

Molecular Weight (Monoisotopic): 3891.2239

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.  (2021)  Inhibitors of pick1 and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data