ID: ALA2371992

Max Phase: Preclinical

Molecular Formula: C183H262N38O29

Molecular Weight: 3458.35

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CC2CCCCC2[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O

Standard InChI:  InChI=1S/C183H262N38O29/c1-106(2)77-139(206-153(227)87-194-163(231)134(65-31-35-71-184)201-148(222)86-189)174(242)213-97-118-50-16-10-44-112(118)83-145(213)180(248)221-105-126-58-24-28-62-130(126)159(221)168(236)198-91-152(226)205-138(69-39-75-188)173(241)212-96-117-49-15-9-43-111(117)82-144(212)179(247)218-102-123-55-21-30-64-132(123)161(218)170(238)200-93-155(229)208-141(79-108(5)6)176(244)215-99-120-52-18-12-46-114(120)85-147(215)182(250)220-104-125-57-23-27-61-129(125)158(220)167(235)197-90-151(225)204-137(68-34-38-74-187)172(240)211-95-116-48-14-8-42-110(116)81-143(211)178(246)217-101-122-54-20-29-63-131(122)160(217)169(237)199-92-154(228)207-140(78-107(3)4)175(243)214-98-119-51-17-11-45-113(119)84-146(214)181(249)219-103-124-56-22-26-60-128(124)157(219)166(234)196-89-150(224)203-136(67-33-37-73-186)171(239)210-94-115-47-13-7-41-109(115)80-142(210)177(245)216-100-121-53-19-25-59-127(121)156(216)165(233)195-88-149(223)202-135(66-32-36-72-185)164(232)209-133(162(190)230)70-40-76-193-183(191)192/h7-18,41-52,106-108,121-147,156-161H,19-40,53-105,184-189H2,1-6H3,(H2,190,230)(H,194,231)(H,195,233)(H,196,234)(H,197,235)(H,198,236)(H,199,237)(H,200,238)(H,201,222)(H,202,223)(H,203,224)(H,204,225)(H,205,226)(H,206,227)(H,207,228)(H,208,229)(H,209,232)(H4,191,192,193)/t121?,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-,156-,157-,158-,159-,160-,161-/m0/s1

Standard InChI Key:  CKRUXJGERQZLPU-OOBIBZRBSA-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: 3458.35

Molecular Weight (Monoisotopic): 3456.0195

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. Hicks RP, Bhonsle JB, Venugopal D, Koser BW, Magill AJ..  (2007)  De novo design of selective antibiotic peptides by incorporation of unnatural amino acids.,  50  (13): [PMID:17547385] [10.1021/jm061489v]

Source

Source(1):

• Scientific Literature