NA

ID: ALA3408356

Chembl Id: CHEMBL3408356

Max Phase: Preclinical

Molecular Formula: C232H345N55O81S

Molecular Weight: 5232.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CSC1CC(=O)N(CCOCCOCCOCc2cn(CCO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)C1=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C232H345N55O81S/c1-19-115(15)184(281-219(349)150(82-113(11)12)266-224(354)164(102-290)279-214(344)156(89-124-98-243-108-247-124)275-227(357)185(116(16)20-2)282-220(350)151(83-114(13)14)267-225(355)165(103-291)280-228(358)186(118(18)294)283-221(351)152(84-120-44-46-126(295)47-45-120)261-194(324)130(235)107-369-168-94-176(303)287(229(168)359)71-72-362-74-75-363-76-77-364-106-125-99-286(285-284-125)70-73-365-231-191(322)189(320)192(167(105-293)367-231)368-232-190(321)188(319)187(318)166(104-292)366-232)226(356)260-145(57-67-182(314)315)202(332)255-144(56-66-181(312)313)206(336)278-163(101-289)222(352)259-139(51-61-172(239)299)203(333)272-158(91-174(241)301)215(345)256-138(50-60-171(238)298)199(329)251-136(48-58-169(236)296)197(327)253-140(52-62-177(304)305)200(330)249-134(42-30-32-68-233)196(326)271-157(90-173(240)300)216(346)258-141(53-63-178(306)307)201(331)252-137(49-59-170(237)297)198(328)254-142(54-64-179(308)309)204(334)262-147(79-110(5)6)209(339)264-146(78-109(3)4)208(338)257-143(55-65-180(310)311)205(335)263-148(80-111(7)8)211(341)274-160(93-183(316)317)218(348)250-135(43-31-33-69-234)195(325)268-153(86-121-95-244-131-39-27-24-36-127(121)131)207(337)248-117(17)193(323)277-162(100-288)223(353)265-149(81-112(9)10)210(340)269-154(87-122-96-245-132-40-28-25-37-128(122)132)212(342)273-159(92-175(242)302)217(347)270-155(88-123-97-246-133-41-29-26-38-129(123)133)213(343)276-161(230(360)361)85-119-34-22-21-23-35-119/h21-29,34-41,44-47,95-99,108-118,130,134-168,184-192,231-232,244-246,288-295,318-322H,19-20,30-33,42-43,48-94,100-107,233-235H2,1-18H3,(H2,236,296)(H2,237,297)(H2,238,298)(H2,239,299)(H2,240,300)(H2,241,301)(H2,242,302)(H,243,247)(H,248,337)(H,249,330)(H,250,348)(H,251,329)(H,252,331)(H,253,327)(H,254,328)(H,255,332)(H,256,345)(H,257,338)(H,258,346)(H,259,352)(H,260,356)(H,261,324)(H,262,334)(H,263,335)(H,264,339)(H,265,353)(H,266,354)(H,267,355)(H,268,325)(H,269,340)(H,270,347)(H,271,326)(H,272,333)(H,273,342)(H,274,341)(H,275,357)(H,276,343)(H,277,323)(H,278,336)(H,279,344)(H,280,358)(H,281,349)(H,282,350)(H,283,351)(H,304,305)(H,306,307)(H,308,309)(H,310,311)(H,312,313)(H,314,315)(H,316,317)(H,360,361)/t115-,116-,117-,118+,130+,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166+,167+,168?,184-,185-,186-,187+,188-,189+,190+,191+,192+,231+,232-/m0/s1

Standard InChI Key:  GCKZCMAXQHNSFP-MOBPVZHUSA-N

Alternative Forms

1. Parent:

   

   ALA3408356

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 5232.68

Molecular Weight (Monoisotopic): 5229.4289

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. Cheng S, Chang X, Wang Y, Gao GF, Shao Y, Ma L, Li X..  (2015)  Glycosylated enfuvirtide: a long-lasting glycopeptide with potent anti-HIV activity.,  58  (3): [PMID:25594223] [10.1021/jm5016582]

Source

Source(1):

• Scientific Literature