ID: ALA4519722

Max Phase: Preclinical

Molecular Formula: C211H290N54O67S7

Molecular Weight: 4879.42

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](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)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](CCC(=O)O)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)N1CCC[C@H]1C(=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](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=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/C211H290N54O67S7/c1-104(2)169(203(326)252-140(87-165(286)287)172(295)227-94-159(275)230-146(95-266)193(316)249-141(88-166(288)289)190(313)238-129(60-65-162(280)281)178(301)248-142(89-167(290)291)191(314)243-133(78-107-27-10-6-11-28-107)187(310)259-152(102-338)207(330)265-75-24-40-156(265)201(324)250-136(81-111-45-53-117(271)54-46-111)185(308)233-125(36-20-71-224-211(219)220)182(305)261-170(105(3)268)208(331)332)260-198(321)151(101-337)258-192(315)143(90-168(292)293)251-202(325)155-39-23-73-263(155)205(328)144(82-108-29-12-7-13-30-108)229-158(274)93-226-171(294)139(86-164(284)285)247-196(319)149(99-335)255-175(298)124(35-19-70-223-210(217)218)232-188(311)137(84-113-91-225-121-32-15-14-31-119(113)121)245-177(300)128(59-64-161(278)279)236-181(304)131(67-76-339-4)240-200(323)154-38-22-74-264(154)206(329)145(83-112-47-55-118(272)56-48-112)253-197(320)150(100-336)257-189(312)138(85-114-92-221-103-228-114)246-174(297)122(33-16-17-68-212)231-183(306)134(79-109-41-49-115(269)50-42-109)241-176(299)127(58-63-160(276)277)235-173(296)123(34-18-69-222-209(215)216)234-195(318)148(98-334)256-180(303)126(57-62-157(214)273)237-184(307)132(77-106-25-8-5-9-26-106)242-186(309)135(80-110-43-51-116(270)52-44-110)244-194(317)147(96-267)254-179(302)130(61-66-163(282)283)239-199(322)153-37-21-72-262(153)204(327)120(213)97-333/h5-15,25-32,41-56,91-92,103-105,120,122-156,169-170,225,266-272,333-338H,16-24,33-40,57-90,93-102,212-213H2,1-4H3,(H2,214,273)(H,221,228)(H,226,294)(H,227,295)(H,229,274)(H,230,275)(H,231,306)(H,232,311)(H,233,308)(H,234,318)(H,235,296)(H,236,304)(H,237,307)(H,238,313)(H,239,322)(H,240,323)(H,241,299)(H,242,309)(H,243,314)(H,244,317)(H,245,300)(H,246,297)(H,247,319)(H,248,301)(H,249,316)(H,250,324)(H,251,325)(H,252,326)(H,253,320)(H,254,302)(H,255,298)(H,256,303)(H,257,312)(H,258,315)(H,259,310)(H,260,321)(H,261,305)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,290,291)(H,292,293)(H,331,332)(H4,215,216,222)(H4,217,218,223)(H4,219,220,224)/t105-,120+,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+,155+,156+,169+,170+/m1/s1

Standard InChI Key:  BMPHBWORAPRSPM-HJNMRNCJSA-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: 4879.42

Molecular Weight (Monoisotopic): 4875.8990

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