ID: ALA5093809

Max Phase: Preclinical

Molecular Formula: C172H291N51O43

Molecular Weight: 3761.53

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C)C(C)C)C(C)C)[C@@H](C)O)C(N)=O

Standard InChI:  InChI=1S/C172H291N51O43/c1-27-90(16)134(140(182)236)218-170(266)139(100(26)224)222-145(241)97(23)194-142(238)96(22)196-149(245)112(62-65-120(179)225)199-123(228)81-192-162(258)130(86(8)9)216-165(261)133(89(14)15)214-144(240)99(25)198-163(259)131(87(10)11)213-143(239)98(24)197-160(256)119-61-49-75-223(119)126(231)84-193-141(237)95(21)195-148(244)106(55-37-42-68-173)205-164(260)132(88(12)13)217-169(265)135(91(17)28-2)212-125(230)83-190-147(243)118(79-128(234)235)210-151(247)111(60-48-74-188-172(185)186)206-166(262)137(93(19)30-4)221-159(255)117(78-122(181)227)209-152(248)113(63-66-121(180)226)200-124(229)82-191-161(257)129(85(6)7)215-154(250)108(57-39-44-70-175)202-153(249)114(64-67-127(232)233)207-167(263)136(92(18)29-3)219-155(251)109(58-40-45-71-176)201-150(246)107(56-38-43-69-174)203-157(253)115(76-101-50-33-32-34-51-101)211-168(264)138(94(20)31-5)220-156(252)110(59-41-46-72-177)204-158(254)116(77-102-80-189-105-54-36-35-52-103(102)105)208-146(242)104(178)53-47-73-187-171(183)184/h32-36,50-52,54,80,85-100,104,106-119,129-139,189,224H,27-31,37-49,53,55-79,81-84,173-178H2,1-26H3,(H2,179,225)(H2,180,226)(H2,181,227)(H2,182,236)(H,190,243)(H,191,257)(H,192,258)(H,193,237)(H,194,238)(H,195,244)(H,196,245)(H,197,256)(H,198,259)(H,199,228)(H,200,229)(H,201,246)(H,202,249)(H,203,253)(H,204,254)(H,205,260)(H,206,262)(H,207,263)(H,208,242)(H,209,248)(H,210,247)(H,211,264)(H,212,230)(H,213,239)(H,214,240)(H,215,250)(H,216,261)(H,217,265)(H,218,266)(H,219,251)(H,220,252)(H,221,255)(H,222,241)(H,232,233)(H,234,235)(H4,183,184,187)(H4,185,186,188)/t90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100+,104-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-/m0/s1

Standard InChI Key:  OCADNWGWFNGXOV-HBISTVEPSA-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: 3761.53

Molecular Weight (Monoisotopic): 3759.2152

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. Zhao X, Zhang P, Li Y, Wu S, Li F, Wang Y, Liang S, He X, Zeng Y, Liu Z..  (2021)  Glucose-Lipopeptide Conjugates Reveal the Role of Glucose Modification Position in Complexation and the Potential of Malignant Melanoma Therapy.,  64  (15.0): [PMID:34282902] [10.1021/acs.jmedchem.1c00805]

Source

Source(1):

• Scientific Literature