ID: ALA4522427

Max Phase: Preclinical

Molecular Formula: C234H359N61O38

Molecular Weight: 4634.83

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](CCCCN)NC(=O)CCCCn1cc(CN(Cc2cn(CCCCC(=O)N[C@H](CCCCN)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)O)C(C)C)C(C)C)nn2)Cc2cn(CCCCC(=O)N[C@H](CCCCN)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCC)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)O)C(C)C)C(C)C)nn2)nn1)C(C)C)C(C)C)C(=O)N[C@H](CN[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)O)Cc1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C234H359N61O38/c1-19-22-76-172(204(303)257-158(130-155-133-253-168-79-37-34-73-165(155)168)136-256-171(82-40-52-109-235)203(302)266-180(229(328)329)88-46-58-115-241)263-220(319)197(143(4)5)280-223(322)200(146(10)11)277-214(313)186(127-152-97-103-162(296)104-98-152)269-209(308)183(124-149-67-28-25-29-68-149)274-217(316)191(91-64-118-250-232(244)245)289(16)226(325)177(85-43-55-112-238)258-194(299)94-49-61-121-293-140-159(283-286-293)137-292(138-160-141-294(287-284-160)122-62-50-95-195(300)259-178(86-44-56-113-239)227(326)290(17)192(92-65-119-251-233(246)247)218(317)275-184(125-150-69-30-26-31-70-150)210(309)270-187(128-153-99-105-163(297)106-100-153)215(314)278-201(147(12)13)224(323)281-198(144(6)7)221(320)264-173(77-23-20-2)207(306)272-189(131-156-134-254-169-80-38-35-74-166(156)169)212(311)261-175(83-41-53-110-236)205(304)267-181(230(330)331)89-47-59-116-242)139-161-142-295(288-285-161)123-63-51-96-196(301)260-179(87-45-57-114-240)228(327)291(18)193(93-66-120-252-234(248)249)219(318)276-185(126-151-71-32-27-33-72-151)211(310)271-188(129-154-101-107-164(298)108-102-154)216(315)279-202(148(14)15)225(324)282-199(145(8)9)222(321)265-174(78-24-21-3)208(307)273-190(132-157-135-255-170-81-39-36-75-167(157)170)213(312)262-176(84-42-54-111-237)206(305)268-182(231(332)333)90-48-60-117-243/h25-39,67-75,79-81,97-108,133-135,140-148,158,171-193,197-202,253-256,296-298H,19-24,40-66,76-78,82-96,109-132,136-139,235-243H2,1-18H3,(H,257,303)(H,258,299)(H,259,300)(H,260,301)(H,261,311)(H,262,312)(H,263,319)(H,264,320)(H,265,321)(H,266,302)(H,267,304)(H,268,305)(H,269,308)(H,270,309)(H,271,310)(H,272,306)(H,273,307)(H,274,316)(H,275,317)(H,276,318)(H,277,313)(H,278,314)(H,279,315)(H,280,322)(H,281,323)(H,282,324)(H,328,329)(H,330,331)(H,332,333)(H4,244,245,250)(H4,246,247,251)(H4,248,249,252)/t158-,171-,172-,173-,174-,175-,176-,177+,178+,179+,180+,181+,182+,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,197-,198-,199-,200-,201-,202-/m0/s1

Standard InChI Key:  BFKUAGFDBTUEHS-MCZOLVINSA-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: 4634.83

Molecular Weight (Monoisotopic): 4631.8035

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. Denèfle T, Pramil E, Gómez-Morales L, Levasseur MD, Lardé E, Newton C, Herry K, Herbi L, Lamotte Y, Odile E, Ancellin N, Grondin P, Martinez-Torres AC, Viviani F, Merle-Beral H, Lequin O, Susin SA, Karoyan P..  (2019)  Homotrimerization Approach in the Design of Thrombospondin-1 Mimetic Peptides with Improved Potency in Triggering Regulated Cell Death of Cancer Cells.,  62  (17): [PMID:31403795] [10.1021/acs.jmedchem.9b00024]

Source

Source(1):

• Scientific Literature