ID: ALA5220448

Max Phase: Preclinical

Molecular Formula: C101H136N24O25S4

Molecular Weight: 2214.61

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](CC(=O)O)C(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O

Standard InChI:  InChI=1S/C101H136N24O25S4/c1-6-54(2)84-97(146)115-70(42-61-46-107-65-22-12-10-20-63(61)65)90(139)118-76(100(149)150)50-154-38-31-82(132)123-52-121-51-122(53-123)81(131)30-37-153-49-75(108-56(4)128)98(147)124-33-15-24-77(124)95(144)114-68(40-57-26-27-58-17-7-8-18-59(58)39-57)88(137)113-72(44-83(133)134)92(141)117-74(48-152-36-29-80(121)130)94(143)110-67(28-35-151-5)87(136)109-66(23-13-14-32-105-101(103)104)86(135)112-71(43-79(102)129)91(140)111-69(41-60-45-106-64-21-11-9-19-62(60)64)89(138)116-73(47-126)93(142)120-85(55(3)127)99(148)125-34-16-25-78(125)96(145)119-84/h7-12,17-22,26-27,39,45-46,54-55,66-78,84-85,106-107,126-127H,6,13-16,23-25,28-38,40-44,47-53H2,1-5H3,(H2,102,129)(H,108,128)(H,109,136)(H,110,143)(H,111,140)(H,112,135)(H,113,137)(H,114,144)(H,115,146)(H,116,138)(H,117,141)(H,118,139)(H,119,145)(H,120,142)(H,133,134)(H,149,150)(H4,103,104,105)/t54-,55+,66-,67-,68-,69-,70-,71-,72+,73-,74-,75+,76-,77-,78-,84-,85-/m0/s1

Standard InChI Key:  XYKMMJIUQWNSED-QLQAUNQJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2214.61

Molecular Weight (Monoisotopic): 2212.8991

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. Mudd GE, Scott H, Chen L, van Rietschoten K, Ivanova-Berndt G, Dzionek K, Brown A, Watcham S, White L, Park PU, Jeffrey P, Rigby M, Beswick P..  (2022)  Discovery of BT8009: A Nectin-4 Targeting Bicycle Toxin Conjugate for the Treatment of Cancer.,  65  (21.0): [PMID:36204777] [10.1021/acs.jmedchem.2c00065]

Source

Source(1):

• Scientific Literature