ID: ALA4468763

Max Phase: Preclinical

Molecular Formula: C207H285N55O62S7

Molecular Weight: 4760.35

Molecule Type: Unknown

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C

Standard InChI:  InChI=1S/C207H285N55O62S7/c1-102(2)167(201(319)251-141(84-164(281)282)172(290)225-91-159(273)229-145(93-263)192(310)249-142(85-165(283)284)190(308)237-127(58-61-161(275)276)175(293)231-122(38-19-21-64-208)170(288)223-92-160(274)230-151(100-330)204(322)262-70-27-44-154(262)200(318)250-134(76-109-47-53-115(267)54-48-109)183(301)234-125(41-24-67-220-207(216)217)179(297)259-168(104(4)265)205(323)324)258-197(315)150(99-329)257-191(309)143(86-166(285)286)248-189(307)139(82-157(213)271)245-180(298)130(72-105-28-9-6-10-29-105)228-158(272)90-224-171(289)140(83-163(279)280)247-195(313)148(97-327)254-174(292)124(40-23-66-219-206(214)215)233-185(303)135(78-111-87-221-120-36-17-15-34-117(111)120)242-176(294)128(59-62-162(277)278)235-178(296)129(63-71-331-5)238-199(317)153-43-26-69-261(153)203(321)144(77-110-49-55-116(268)56-50-110)252-196(314)149(98-328)256-187(305)137(80-113-89-218-101-226-113)244-173(291)123(39-20-22-65-209)232-181(299)131(73-106-30-11-7-12-31-106)240-188(306)138(81-156(212)270)246-186(304)136(79-112-88-222-121-37-18-16-35-118(112)121)243-194(312)147(96-326)255-177(295)126(57-60-155(211)269)236-182(300)132(74-107-32-13-8-14-33-107)239-184(302)133(75-108-45-51-114(266)52-46-108)241-193(311)146(94-264)253-169(287)103(3)227-198(316)152-42-25-68-260(152)202(320)119(210)95-325/h6-18,28-37,45-56,87-89,101-104,119,122-154,167-168,221-222,263-268,325-330H,19-27,38-44,57-86,90-100,208-210H2,1-5H3,(H2,211,269)(H2,212,270)(H2,213,271)(H,218,226)(H,223,288)(H,224,289)(H,225,290)(H,227,316)(H,228,272)(H,229,273)(H,230,274)(H,231,293)(H,232,299)(H,233,303)(H,234,301)(H,235,296)(H,236,300)(H,237,308)(H,238,317)(H,239,302)(H,240,306)(H,241,311)(H,242,294)(H,243,312)(H,244,291)(H,245,298)(H,246,304)(H,247,313)(H,248,307)(H,249,310)(H,250,318)(H,251,319)(H,252,314)(H,253,287)(H,254,292)(H,255,295)(H,256,305)(H,257,309)(H,258,315)(H,259,297)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,323,324)(H4,214,215,219)(H4,216,217,220)/t103-,104+,119-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,167-,168-/m0/s1

Standard InChI Key:  MAYKYLKYBBFZOR-DGYSEFBYSA-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: 4760.35

Molecular Weight (Monoisotopic): 4756.8884

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.  (2017)  Inhibitory polypeptides specific to WNT inhibitors, 

Source

Source(1):

• Patent Bioactivity Data