ID: ALA4442478

Max Phase: Preclinical

Molecular Formula: C188H272N52O40S

Molecular Weight: 3932.63

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCCCCN4C(=O)CC(SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC[C@H](NC(=O)c5ccc(NCc6cnc7nc(N)[nH]c(=O)c7n6)cc5)C(=O)O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C4=O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

Standard InChI:  InChI=1S/C188H272N52O40S/c1-98(2)84-125(150(189)248)228-163(260)128(87-101(7)8)233-170(267)142(103(11)12)236-168(265)132(96-281-134-91-138(245)240(172(134)269)83-39-25-38-68-139(246)278-146(143(110-54-32-22-33-55-110)237-153(250)111-56-34-23-35-57-111)175(273)277-133-93-188(274)149(279-174(272)113-58-36-24-37-59-113)147-186(18,135(243)92-136-187(147,97-275-136)280-106(15)242)148(247)145(276-105(14)241)140(104(133)13)185(188,16)17)234-161(258)122(66-46-81-213-182(202)203)222-154(251)116(60-40-75-207-176(190)191)223-162(259)127(86-100(5)6)229-158(255)119(63-43-78-210-179(196)197)219-155(252)118(62-42-77-209-178(194)195)225-165(262)130(89-108-50-28-20-29-51-108)232-166(263)131(90-109-52-30-21-31-53-109)231-160(257)120(64-44-79-211-180(198)199)220-156(253)117(61-41-76-208-177(192)193)224-164(261)129(88-107-48-26-19-27-49-107)230-159(256)121(65-45-80-212-181(200)201)221-157(254)123(67-47-82-214-183(204)205)226-169(266)141(102(9)10)235-167(264)126(85-99(3)4)218-137(244)74-73-124(173(270)271)227-152(249)112-69-71-114(72-70-112)215-94-115-95-216-151-144(217-115)171(268)239-184(206)238-151/h19-24,26-37,48-59,69-72,95,98-103,116-136,141-143,145-147,149,215,243,274H,25,38-47,60-68,73-94,96-97H2,1-18H3,(H2,189,248)(H,218,244)(H,219,252)(H,220,253)(H,221,254)(H,222,251)(H,223,259)(H,224,261)(H,225,262)(H,226,266)(H,227,249)(H,228,260)(H,229,255)(H,230,256)(H,231,257)(H,232,263)(H,233,267)(H,234,258)(H,235,264)(H,236,265)(H,237,250)(H,270,271)(H4,190,191,207)(H4,192,193,208)(H4,194,195,209)(H4,196,197,210)(H4,198,199,211)(H4,200,201,212)(H4,202,203,213)(H4,204,205,214)(H3,206,216,238,239,268)/t116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134?,135-,136+,141-,142-,143-,145+,146+,147-,149-,186+,187-,188+/m0/s1

Standard InChI Key:  UXFCOJSNQNWADO-GWYSWULDSA-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: 3932.63

Molecular Weight (Monoisotopic): 3930.0569

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. Dai Y, Cai X, Bi X, Liu C, Yue N, Zhu Y, Zhou J, Fu M, Huang W, Qian H..  (2019)  Synthesis and anti-cancer evaluation of folic acid-peptide- paclitaxel conjugates for addressing drug resistance.,  171  [PMID:30913525] [10.1016/j.ejmech.2019.03.031]

Source

Source(1):

• Scientific Literature